2-chloro-1,3-thiazole-5-carboxamide;ethyl 2-amino-1,3-thiazole-5-carboxylate;ethyl 2-chloroacetate;ethyl 2-chloro-1,3-thiazole-5-carboxylate;ethyl formate;2-(4-formylphenoxy)-1,3-thiazole-5-carboxamide;4-hydroxybenzaldehyde;3-methylbutan-1-amine;2-[4-[(3-methylbutylamino)methyl]phenoxy]-1,3-thiazole-5-carboxamide

C62H78Cl3N11O16S5 — CID 158576240

IUPAC2-chloro-1,3-thiazole-5-carboxamide;ethyl 2-amino-1,3-thiazole-5-carboxylate;ethyl 2-chloroacetate;ethyl 2-chloro-1,3-thiazole-5-carboxylate;ethyl formate;2-(4-formylphenoxy)-1,3-thiazole-5-carboxamide;4-hydroxybenzaldehyde;3-methylbutan-1-amine;2-[4-[(3-methylbutylamino)methyl]phenoxy]-1,3-thiazole-5-carboxamide
SMILESCC(C)CCN.CC(C)CCNCc1ccc(Oc2ncc(C(N)=O)s2)cc1.CCOC(=O)CCl.CCOC(=O)c1cnc(Cl)s1.CCOC(=O)c1cnc(N)s1.CCOC=O.NC(=O)c1cnc(Cl)s1.NC(=O)c1cnc(Oc2ccc(C=O)cc2)s1.O=Cc1ccc(O)cc1
InChIInChI=1S/C16H21N3O2S.C11H8N2O3S.C7H6O2.C6H6ClNO2S.C6H8N2O2S.C5H13N.C4H3ClN2OS.C4H7ClO2.C3H6O2/c1-11(2)7-8-18-9-12-3-5-13(6-4-12)21-16-19-10-14(22-16)15(17)20;12-10(15)9-5-13-11(17-9)16-8-3-1-7(6-14)2-4-8;8-5-6-1-3-7(9)4-2-6;2*1-2-10-5(9)4-3-8-6(7)11-4;1-5(2)3-4-6;5-4-7-1-2(9-4)3(6)8;1-2-7-4(6)3-5;1-2-5-3-4/h3-6,10-11,18H,7-9H2,1-2H3,(H2,17,20);1-6H,(H2,12,15);1-5,9H;3H,2H2,1H3;3H,2H2,1H3,(H2,7,8);5H,3-4,6H2,1-2H3;1H,(H2,6,8);2-3H2,1H3;3H,2H2,1H3
InChIKeyHSRPEIKSGCONNR-UHFFFAOYSA-N
MW1500.06 g/mol
LogP11.95
Rot. Bonds24

About 2-chloro-1,3-thiazole-5-carboxamide;ethyl 2-amino-1,3-thiazole-5-carboxylate;ethyl 2-chloroacetate;ethyl 2-chloro-1,3-thiazole-5-carboxylate;ethyl formate;2-(4-formylphenoxy)-1,3-thiazole-5-carboxamide;4-hydroxybenzaldehyde;3-methylbutan-1-amine;2-[4-[(3-methylbutylamino)methyl]phenoxy]-1,3-thiazole-5-carboxamide

2-chloro-1,3-thiazole-5-carboxamide;ethyl 2-amino-1,3-thiazole-5-carboxylate;ethyl 2-chloroacetate;ethyl 2-chloro-1,3-thiazole-5-carboxylate;ethyl formate;2-(4-formylphenoxy)-1,3-thiazole-5-carboxamide;4-hydroxybenzaldehyde;3-methylbutan-1-amine;2-[4-[(3-methylbutylamino)methyl]phenoxy]-1,3-thiazole-5-carboxamide (PubChem CID 158576240) has the molecular formula C62H78Cl3N11O16S5 and a molecular weight of 1500.06 g/mol. Its IUPAC name is 2-chloro-1,3-thiazole-5-carboxamide;ethyl 2-amino-1,3-thiazole-5-carboxylate;ethyl 2-chloroacetate;ethyl 2-chloro-1,3-thiazole-5-carboxylate;ethyl formate;2-(4-formylphenoxy)-1,3-thiazole-5-carboxamide;4-hydroxybenzaldehyde;3-methylbutan-1-amine;2-[4-[(3-methylbutylamino)methyl]phenoxy]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-chloro-1,3-thiazole-5-carboxamide;ethyl 2-amino-1,3-thiazole-5-carboxylate;ethyl 2-chloroacetate;ethyl 2-chloro-1,3-thiazole-5-carboxylate;ethyl formate;2-(4-formylphenoxy)-1,3-thiazole-5-carboxamide;4-hydroxybenzaldehyde;3-methylbutan-1-amine;2-[4-[(3-methylbutylamino)methyl]phenoxy]-1,3-thiazole-5-carboxamide
PubChem CID158576240
Molecular FormulaC62H78Cl3N11O16S5
Molecular Weight1500.06 g/mol
Exact Mass1497.33
IUPAC Name2-chloro-1,3-thiazole-5-carboxamide;ethyl 2-amino-1,3-thiazole-5-carboxylate;ethyl 2-chloroacetate;ethyl 2-chloro-1,3-thiazole-5-carboxylate;ethyl formate;2-(4-formylphenoxy)-1,3-thiazole-5-carboxamide;4-hydroxybenzaldehyde;3-methylbutan-1-amine;2-[4-[(3-methylbutylamino)methyl]phenoxy]-1,3-thiazole-5-carboxamide
SMILESCC(C)CCN.CC(C)CCNCc1ccc(Oc2ncc(C(N)=O)s2)cc1.CCOC(=O)CCl.CCOC(=O)c1cnc(Cl)s1.CCOC(=O)c1cnc(N)s1.CCOC=O.NC(=O)c1cnc(Cl)s1.NC(=O)c1cnc(Oc2ccc(C=O)cc2)s1.O=Cc1ccc(O)cc1
InChIInChI=1S/C16H21N3O2S.C11H8N2O3S.C7H6O2.C6H6ClNO2S.C6H8N2O2S.C5H13N.C4H3ClN2OS.C4H7ClO2.C3H6O2/c1-11(2)7-8-18-9-12-3-5-13(6-4-12)21-16-19-10-14(22-16)15(17)20;12-10(15)9-5-13-11(17-9)16-8-3-1-7(6-14)2-4-8;8-5-6-1-3-7(9)4-2-6;2*1-2-10-5(9)4-3-8-6(7)11-4;1-5(2)3-4-6;5-4-7-1-2(9-4)3(6)8;1-2-7-4(6)3-5;1-2-5-3-4/h3-6,10-11,18H,7-9H2,1-2H3,(H2,17,20);1-6H,(H2,12,15);1-5,9H;3H,2H2,1H3;3H,2H2,1H3,(H2,7,8);5H,3-4,6H2,1-2H3;1H,(H2,6,8);2-3H2,1H3;3H,2H2,1H3
InChIKeyHSRPEIKSGCONNR-UHFFFAOYSA-N
XLogP11.95
TPSA435.82 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds24
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001500.06
LogP ≤ 511.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-6-[4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carboxamide
CID 59729960
ethanol;methane;bis(6-[4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carboxamide);hydrochloride
CID 161325943
4-[[5-[(3-methylbutylamino)methyl]-2-pyridinyl]oxy]benzamide
CID 59730124
4-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]benzamide
CID 59730026
chlorobenzene;ethyl 2-chloro-1,3-thiazole-5-carboxylate
CID 20535196
ethyl 2-(3-chlorophenoxy)-1,3-thiazole-5-carboxylate
CID 59823678
ethyl 2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylate
CID 118683355
ethyl 2-[4-[[5-[(E,3S)-3-acetamidobut-1-enyl]-2-pyridinyl]oxy]-3-chlorophenoxy]-1,3-thiazole-5-carboxylate
CID 118346079
3-bromo-4-[4-[(3-methylbutylamino)methyl]phenoxy]benzamide
CID 59730206
3-fluoro-N-methyl-4-[4-[(3-methylbutylamino)methyl]phenoxy]benzamide
CID 70876564
N'-[[4-(3-methylbutoxy)phenyl]methyl]propane-1,3-diamine
CID 60888382
2-[4-[(3-methylbutylamino)methyl]phenoxy]ethanol
CID 17210721

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-thiazole-5-carboxamide;ethyl 2-amino-1,3-thiazole-5-carboxylate;ethyl 2-chloroacetate;ethyl 2-chloro-1,3-thiazole-5-carboxylate;ethyl formate;2-(4-formylphenoxy)-1,3-thiazole-5-carboxamide;4-hydroxybenzaldehyde;3-methylbutan-1-amine;2-[4-[(3-methylbutylamino)methyl]phenoxy]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-chloro-1,3-thiazole-5-carboxamide;ethyl 2-amino-1,3-thiazole-5-carboxylate;ethyl 2-chloroacetate;ethyl 2-chloro-1,3-thiazole-5-carboxylate;ethyl formate;2-(4-formylphenoxy)-1,3-thiazole-5-carboxamide;4-hydroxybenzaldehyde;3-methylbutan-1-amine;2-[4-[(3-methylbutylamino)methyl]phenoxy]-1,3-thiazole-5-carboxamide (CID 158576240) is 2-chloro-1,3-thiazole-5-carboxamide;ethyl 2-amino-1,3-thiazole-5-carboxylate;ethyl 2-chloroacetate;ethyl 2-chloro-1,3-thiazole-5-carboxylate;ethyl formate;2-(4-formylphenoxy)-1,3-thiazole-5-carboxamide;4-hydroxybenzaldehyde;3-methylbutan-1-amine;2-[4-[(3-methylbutylamino)methyl]phenoxy]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-chloro-1,3-thiazole-5-carboxamide;ethyl 2-amino-1,3-thiazole-5-carboxylate;ethyl 2-chloroacetate;ethyl 2-chloro-1,3-thiazole-5-carboxylate;ethyl formate;2-(4-formylphenoxy)-1,3-thiazole-5-carboxamide;4-hydroxybenzaldehyde;3-methylbutan-1-amine;2-[4-[(3-methylbutylamino)methyl]phenoxy]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-chloro-1,3-thiazole-5-carboxamide;ethyl 2-amino-1,3-thiazole-5-carboxylate;ethyl 2-chloroacetate;ethyl 2-chloro-1,3-thiazole-5-carboxylate;ethyl formate;2-(4-formylphenoxy)-1,3-thiazole-5-carboxamide;4-hydroxybenzaldehyde;3-methylbutan-1-amine;2-[4-[(3-methylbutylamino)methyl]phenoxy]-1,3-thiazole-5-carboxamide is CC(C)CCN.CC(C)CCNCc1ccc(Oc2ncc(C(N)=O)s2)cc1.CCOC(=O)CCl.CCOC(=O)c1cnc(Cl)s1.CCOC(=O)c1cnc(N)s1.CCOC=O.NC(=O)c1cnc(Cl)s1.NC(=O)c1cnc(Oc2ccc(C=O)cc2)s1.O=Cc1ccc(O)cc1.
What is the InChIKey of 2-chloro-1,3-thiazole-5-carboxamide;ethyl 2-amino-1,3-thiazole-5-carboxylate;ethyl 2-chloroacetate;ethyl 2-chloro-1,3-thiazole-5-carboxylate;ethyl formate;2-(4-formylphenoxy)-1,3-thiazole-5-carboxamide;4-hydroxybenzaldehyde;3-methylbutan-1-amine;2-[4-[(3-methylbutylamino)methyl]phenoxy]-1,3-thiazole-5-carboxamide?
The InChIKey is HSRPEIKSGCONNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S.C11H8N2O3S.C7H6O2.C6H6ClNO2S.C6H8N2O2S.C5H13N.C4H3ClN2OS.C4H7ClO2.C3H6O2/c1-11(2)7-8-18-9-12-3-5-13(6-4-12)21-16-19-10-14(22-16)15(17)20;12-10(15)9-5-13-11(17-9)16-8-3-1-7(6-14)2-4-8;8-5-6-1-3-7(9)4-2-6;2*1-2-10-5(9)4-3-8-6(7)11-4;1-5(2)3-4-6;5-4-7-1-2(9-4)3(6)8;1-2-7-4(6)3-5;1-2-5-3-4/h3-6,10-11,18H,7-9H2,1-2H3,(H2,17,20);1-6H,(H2,12,15);1-5,9H;3H,2H2,1H3;3H,2H2,1H3,(H2,7,8);5H,3-4,6H2,1-2H3;1H,(H2,6,8);2-3H2,1H3;3H,2H2,1H3.
What are the key properties of 2-chloro-1,3-thiazole-5-carboxamide;ethyl 2-amino-1,3-thiazole-5-carboxylate;ethyl 2-chloroacetate;ethyl 2-chloro-1,3-thiazole-5-carboxylate;ethyl formate;2-(4-formylphenoxy)-1,3-thiazole-5-carboxamide;4-hydroxybenzaldehyde;3-methylbutan-1-amine;2-[4-[(3-methylbutylamino)methyl]phenoxy]-1,3-thiazole-5-carboxamide?
2-chloro-1,3-thiazole-5-carboxamide;ethyl 2-amino-1,3-thiazole-5-carboxylate;ethyl 2-chloroacetate;ethyl 2-chloro-1,3-thiazole-5-carboxylate;ethyl formate;2-(4-formylphenoxy)-1,3-thiazole-5-carboxamide;4-hydroxybenzaldehyde;3-methylbutan-1-amine;2-[4-[(3-methylbutylamino)methyl]phenoxy]-1,3-thiazole-5-carboxamide has a molecular weight of 1500.06 g/mol, XLogP of 11.95, 24 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-thiazole-5-carboxamide;ethyl 2-amino-1,3-thiazole-5-carboxylate;ethyl 2-chloroacetate;ethyl 2-chloro-1,3-thiazole-5-carboxylate;ethyl formate;2-(4-formylphenoxy)-1,3-thiazole-5-carboxamide;4-hydroxybenzaldehyde;3-methylbutan-1-amine;2-[4-[(3-methylbutylamino)methyl]phenoxy]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 158576240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).