5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-(3,4,5-trimethoxyphenyl)sulfanyl-1,3-thiazole;3,4,5-trimethoxybenzenethiol;[5-(3,4,5-trimethoxyphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride

C41H52BrClN4O11S6 — CID 159707339

IUPAC5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-(3,4,5-trimethoxyphenyl)sulfanyl-1,3-thiazole;3,4,5-trimethoxybenzenethiol;[5-(3,4,5-trimethoxyphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride
SMILESCCc1ncc(Br)s1.CCc1ncc(Sc2cc(OC)c(OC)c(OC)c2)s1.COc1cc(S(=O)(=O)c2cnc(CN)s2)cc(OC)c1OC.COc1cc(S)cc(OC)c1OC.Cl
InChIInChI=1S/C14H17NO3S2.C13H16N2O5S2.C9H12O3S.C5H6BrNS.ClH/c1-5-12-15-8-13(20-12)19-9-6-10(16-2)14(18-4)11(7-9)17-3;1-18-9-4-8(5-10(19-2)13(9)20-3)22(16,17)12-7-15-11(6-14)21-12;1-10-7-4-6(13)5-8(11-2)9(7)12-3;1-2-5-7-3-4(6)8-5;/h6-8H,5H2,1-4H3;4-5,7H,6,14H2,1-3H3;4-5,13H,1-3H3;3H,2H2,1H3;1H
InChIKeyFRWHDPOJEPNOBJ-UHFFFAOYSA-N
MW1084.64 g/mol
LogP10.23
Rot. Bonds16

About 5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-(3,4,5-trimethoxyphenyl)sulfanyl-1,3-thiazole;3,4,5-trimethoxybenzenethiol;[5-(3,4,5-trimethoxyphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride

5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-(3,4,5-trimethoxyphenyl)sulfanyl-1,3-thiazole;3,4,5-trimethoxybenzenethiol;[5-(3,4,5-trimethoxyphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride (PubChem CID 159707339) has the molecular formula C41H52BrClN4O11S6 and a molecular weight of 1084.64 g/mol. Its IUPAC name is 5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-(3,4,5-trimethoxyphenyl)sulfanyl-1,3-thiazole;3,4,5-trimethoxybenzenethiol;[5-(3,4,5-trimethoxyphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-(3,4,5-trimethoxyphenyl)sulfanyl-1,3-thiazole;3,4,5-trimethoxybenzenethiol;[5-(3,4,5-trimethoxyphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride
PubChem CID159707339
Molecular FormulaC41H52BrClN4O11S6
Molecular Weight1084.64 g/mol
Exact Mass1082.08
IUPAC Name5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-(3,4,5-trimethoxyphenyl)sulfanyl-1,3-thiazole;3,4,5-trimethoxybenzenethiol;[5-(3,4,5-trimethoxyphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride
SMILESCCc1ncc(Br)s1.CCc1ncc(Sc2cc(OC)c(OC)c(OC)c2)s1.COc1cc(S(=O)(=O)c2cnc(CN)s2)cc(OC)c1OC.COc1cc(S)cc(OC)c1OC.Cl
InChIInChI=1S/C14H17NO3S2.C13H16N2O5S2.C9H12O3S.C5H6BrNS.ClH/c1-5-12-15-8-13(20-12)19-9-6-10(16-2)14(18-4)11(7-9)17-3;1-18-9-4-8(5-10(19-2)13(9)20-3)22(16,17)12-7-15-11(6-14)21-12;1-10-7-4-6(13)5-8(11-2)9(7)12-3;1-2-5-7-3-4(6)8-5;/h6-8H,5H2,1-4H3;4-5,7H,6,14H2,1-3H3;4-5,13H,1-3H3;3H,2H2,1H3;1H
InChIKeyFRWHDPOJEPNOBJ-UHFFFAOYSA-N
XLogP10.23
TPSA181.90 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001084.64
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-(3,4,5-trimethoxyphenyl)sulfanyl-1,3-thiazole;3,4,5-trimethoxybenzenethiol;[5-(3,4,5-trimethoxyphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride with MolForge

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Related Compounds

CID 158767565
CID 158767565
N-methyl-5-(3,4,5-trimethoxyphenyl)sulfonyl-1,3-thiazol-2-amine
CID 175606976
2-ethyl-1,3-thiazole-5-sulfonamide
CID 86037919
methyl 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-phenylbenzoate
CID 170701812
[5-[3-(1-methylpyrazol-4-yl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
CID 155525579
5-[3-(1-cyclopropylpyrazol-4-yl)-5-methoxyphenyl]sulfanyl-2-ethyl-1,3-thiazole
CID 160785384
N-[amino-(2-ethyl-1,3-thiazol-5-yl)-oxo-λ6-sulfanylidene]acetamide
CID 146618326
2-ethyl-5-[3-methoxy-5-[1-(methoxymethyl)pyrazol-4-yl]phenyl]sulfanyl-1,3-thiazole
CID 157051568
ethane;5-ethylsulfanyl-1,2,3-trimethoxybenzene
CID 143026754
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,4,5-trimethoxyaniline
CID 60727820
3,4,5-trimethoxybenzenesulfonyl chloride
CID 15196158
5-amino-4-bromo-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methoxybenzenesulfonamide
CID 107641445

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-(3,4,5-trimethoxyphenyl)sulfanyl-1,3-thiazole;3,4,5-trimethoxybenzenethiol;[5-(3,4,5-trimethoxyphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride?
The IUPAC name of 5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-(3,4,5-trimethoxyphenyl)sulfanyl-1,3-thiazole;3,4,5-trimethoxybenzenethiol;[5-(3,4,5-trimethoxyphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride (CID 159707339) is 5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-(3,4,5-trimethoxyphenyl)sulfanyl-1,3-thiazole;3,4,5-trimethoxybenzenethiol;[5-(3,4,5-trimethoxyphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride.
What is the SMILES notation for 5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-(3,4,5-trimethoxyphenyl)sulfanyl-1,3-thiazole;3,4,5-trimethoxybenzenethiol;[5-(3,4,5-trimethoxyphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride?
The canonical SMILES for 5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-(3,4,5-trimethoxyphenyl)sulfanyl-1,3-thiazole;3,4,5-trimethoxybenzenethiol;[5-(3,4,5-trimethoxyphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride is CCc1ncc(Br)s1.CCc1ncc(Sc2cc(OC)c(OC)c(OC)c2)s1.COc1cc(S(=O)(=O)c2cnc(CN)s2)cc(OC)c1OC.COc1cc(S)cc(OC)c1OC.Cl.
What is the InChIKey of 5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-(3,4,5-trimethoxyphenyl)sulfanyl-1,3-thiazole;3,4,5-trimethoxybenzenethiol;[5-(3,4,5-trimethoxyphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride?
The InChIKey is FRWHDPOJEPNOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S2.C13H16N2O5S2.C9H12O3S.C5H6BrNS.ClH/c1-5-12-15-8-13(20-12)19-9-6-10(16-2)14(18-4)11(7-9)17-3;1-18-9-4-8(5-10(19-2)13(9)20-3)22(16,17)12-7-15-11(6-14)21-12;1-10-7-4-6(13)5-8(11-2)9(7)12-3;1-2-5-7-3-4(6)8-5;/h6-8H,5H2,1-4H3;4-5,7H,6,14H2,1-3H3;4-5,13H,1-3H3;3H,2H2,1H3;1H.
What are the key properties of 5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-(3,4,5-trimethoxyphenyl)sulfanyl-1,3-thiazole;3,4,5-trimethoxybenzenethiol;[5-(3,4,5-trimethoxyphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride?
5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-(3,4,5-trimethoxyphenyl)sulfanyl-1,3-thiazole;3,4,5-trimethoxybenzenethiol;[5-(3,4,5-trimethoxyphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride has a molecular weight of 1084.64 g/mol, XLogP of 10.23, 16 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-(3,4,5-trimethoxyphenyl)sulfanyl-1,3-thiazole;3,4,5-trimethoxybenzenethiol;[5-(3,4,5-trimethoxyphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 159707339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).