2-amino-1,3-thiazole-5-carbaldehyde;2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-1,3-thiazolidin-4-one;ethanol;methyl carbonochloridate;methyl N-[5-[(Z)-[2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]carbamate;methyl N-(5-formyl-1,3-thiazol-2-yl)carbamate

C48H61ClN12O13S5 — CID 160825672

IUPAC2-amino-1,3-thiazole-5-carbaldehyde;2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-1,3-thiazolidin-4-one;ethanol;methyl carbonochloridate;methyl N-[5-[(Z)-[2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]carbamate;methyl N-(5-formyl-1,3-thiazol-2-yl)carbamate
SMILESCCO.COC(=O)Cl.COC(=O)Nc1ncc(/C=C2\S/C(=N/c3ccc(OCCN(C)C)cc3C)NC2=O)s1.COC(=O)Nc1ncc(C=O)s1.Cc1cc(OCCN(C)C)ccc1/N=C1/NC(=O)CS1.Nc1ncc(C=O)s1
InChIInChI=1S/C20H23N5O4S2.C14H19N3O2S.C6H6N2O3S.C4H4N2OS.C2H3ClO2.C2H6O/c1-12-9-13(29-8-7-25(2)3)5-6-15(12)22-19-23-17(26)16(31-19)10-14-11-21-18(30-14)24-20(27)28-4;1-10-8-11(19-7-6-17(2)3)4-5-12(10)15-14-16-13(18)9-20-14;1-11-6(10)8-5-7-2-4(3-9)12-5;5-4-6-1-3(2-7)8-4;1-5-2(3)4;1-2-3/h5-6,9-11H,7-8H2,1-4H3,(H,21,24,27)(H,22,23,26);4-5,8H,6-7,9H2,1-3H3,(H,15,16,18);2-3H,1H3,(H,7,8,10);1-2H,(H2,5,6);1H3;3H,2H2,1H3/b16-10-;;;;;
InChIKeySGCXJNVVJGSTIO-VOIYQBLCSA-N
MW1209.87 g/mol
LogP7.91
Rot. Bonds15

About 2-amino-1,3-thiazole-5-carbaldehyde;2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-1,3-thiazolidin-4-one;ethanol;methyl carbonochloridate;methyl N-[5-[(Z)-[2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]carbamate;methyl N-(5-formyl-1,3-thiazol-2-yl)carbamate

2-amino-1,3-thiazole-5-carbaldehyde;2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-1,3-thiazolidin-4-one;ethanol;methyl carbonochloridate;methyl N-[5-[(Z)-[2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]carbamate;methyl N-(5-formyl-1,3-thiazol-2-yl)carbamate (PubChem CID 160825672) has the molecular formula C48H61ClN12O13S5 and a molecular weight of 1209.87 g/mol. Its IUPAC name is 2-amino-1,3-thiazole-5-carbaldehyde;2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-1,3-thiazolidin-4-one;ethanol;methyl carbonochloridate;methyl N-[5-[(Z)-[2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]carbamate;methyl N-(5-formyl-1,3-thiazol-2-yl)carbamate.

Molecular Properties

Compound Name2-amino-1,3-thiazole-5-carbaldehyde;2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-1,3-thiazolidin-4-one;ethanol;methyl carbonochloridate;methyl N-[5-[(Z)-[2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]carbamate;methyl N-(5-formyl-1,3-thiazol-2-yl)carbamate
PubChem CID160825672
Molecular FormulaC48H61ClN12O13S5
Molecular Weight1209.87 g/mol
Exact Mass1208.28
IUPAC Name2-amino-1,3-thiazole-5-carbaldehyde;2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-1,3-thiazolidin-4-one;ethanol;methyl carbonochloridate;methyl N-[5-[(Z)-[2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]carbamate;methyl N-(5-formyl-1,3-thiazol-2-yl)carbamate
SMILESCCO.COC(=O)Cl.COC(=O)Nc1ncc(/C=C2\S/C(=N/c3ccc(OCCN(C)C)cc3C)NC2=O)s1.COC(=O)Nc1ncc(C=O)s1.Cc1cc(OCCN(C)C)ccc1/N=C1/NC(=O)CS1.Nc1ncc(C=O)s1
InChIInChI=1S/C20H23N5O4S2.C14H19N3O2S.C6H6N2O3S.C4H4N2OS.C2H3ClO2.C2H6O/c1-12-9-13(29-8-7-25(2)3)5-6-15(12)22-19-23-17(26)16(31-19)10-14-11-21-18(30-14)24-20(27)28-4;1-10-8-11(19-7-6-17(2)3)4-5-12(10)15-14-16-13(18)9-20-14;1-11-6(10)8-5-7-2-4(3-9)12-5;5-4-6-1-3(2-7)8-4;1-5-2(3)4;1-2-3/h5-6,9-11H,7-8H2,1-4H3,(H,21,24,27)(H,22,23,26);4-5,8H,6-7,9H2,1-3H3,(H,15,16,18);2-3H,1H3,(H,7,8,10);1-2H,(H2,5,6);1H3;3H,2H2,1H3/b16-10-;;;;;
InChIKeySGCXJNVVJGSTIO-VOIYQBLCSA-N
XLogP7.91
TPSA329.88 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001209.87
LogP ≤ 57.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1,3-thiazole-5-carbaldehyde;2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-1,3-thiazolidin-4-one;ethanol;methyl carbonochloridate;methyl N-[5-[(Z)-[2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]carbamate;methyl N-(5-formyl-1,3-thiazol-2-yl)carbamate?
The IUPAC name of 2-amino-1,3-thiazole-5-carbaldehyde;2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-1,3-thiazolidin-4-one;ethanol;methyl carbonochloridate;methyl N-[5-[(Z)-[2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]carbamate;methyl N-(5-formyl-1,3-thiazol-2-yl)carbamate (CID 160825672) is 2-amino-1,3-thiazole-5-carbaldehyde;2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-1,3-thiazolidin-4-one;ethanol;methyl carbonochloridate;methyl N-[5-[(Z)-[2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]carbamate;methyl N-(5-formyl-1,3-thiazol-2-yl)carbamate.
What is the SMILES notation for 2-amino-1,3-thiazole-5-carbaldehyde;2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-1,3-thiazolidin-4-one;ethanol;methyl carbonochloridate;methyl N-[5-[(Z)-[2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]carbamate;methyl N-(5-formyl-1,3-thiazol-2-yl)carbamate?
The canonical SMILES for 2-amino-1,3-thiazole-5-carbaldehyde;2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-1,3-thiazolidin-4-one;ethanol;methyl carbonochloridate;methyl N-[5-[(Z)-[2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]carbamate;methyl N-(5-formyl-1,3-thiazol-2-yl)carbamate is CCO.COC(=O)Cl.COC(=O)Nc1ncc(/C=C2\S/C(=N/c3ccc(OCCN(C)C)cc3C)NC2=O)s1.COC(=O)Nc1ncc(C=O)s1.Cc1cc(OCCN(C)C)ccc1/N=C1/NC(=O)CS1.Nc1ncc(C=O)s1.
What is the InChIKey of 2-amino-1,3-thiazole-5-carbaldehyde;2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-1,3-thiazolidin-4-one;ethanol;methyl carbonochloridate;methyl N-[5-[(Z)-[2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]carbamate;methyl N-(5-formyl-1,3-thiazol-2-yl)carbamate?
The InChIKey is SGCXJNVVJGSTIO-VOIYQBLCSA-N. The full InChI is InChI=1S/C20H23N5O4S2.C14H19N3O2S.C6H6N2O3S.C4H4N2OS.C2H3ClO2.C2H6O/c1-12-9-13(29-8-7-25(2)3)5-6-15(12)22-19-23-17(26)16(31-19)10-14-11-21-18(30-14)24-20(27)28-4;1-10-8-11(19-7-6-17(2)3)4-5-12(10)15-14-16-13(18)9-20-14;1-11-6(10)8-5-7-2-4(3-9)12-5;5-4-6-1-3(2-7)8-4;1-5-2(3)4;1-2-3/h5-6,9-11H,7-8H2,1-4H3,(H,21,24,27)(H,22,23,26);4-5,8H,6-7,9H2,1-3H3,(H,15,16,18);2-3H,1H3,(H,7,8,10);1-2H,(H2,5,6);1H3;3H,2H2,1H3/b16-10-;;;;;.
What are the key properties of 2-amino-1,3-thiazole-5-carbaldehyde;2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-1,3-thiazolidin-4-one;ethanol;methyl carbonochloridate;methyl N-[5-[(Z)-[2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]carbamate;methyl N-(5-formyl-1,3-thiazol-2-yl)carbamate?
2-amino-1,3-thiazole-5-carbaldehyde;2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-1,3-thiazolidin-4-one;ethanol;methyl carbonochloridate;methyl N-[5-[(Z)-[2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]carbamate;methyl N-(5-formyl-1,3-thiazol-2-yl)carbamate has a molecular weight of 1209.87 g/mol, XLogP of 7.91, 15 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,3-thiazole-5-carbaldehyde;2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-1,3-thiazolidin-4-one;ethanol;methyl carbonochloridate;methyl N-[5-[(Z)-[2-[4-[2-(dimethylamino)ethoxy]-2-methylphenyl]imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]carbamate;methyl N-(5-formyl-1,3-thiazol-2-yl)carbamate is sourced from PubChem (CID 160825672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).