4-(2-formylphenyl)sulfanyl-N-[[2-[2-(2-hydroxy-2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methyl]-3-(methylamino)benzamide

C29H29N3O3S2 — CID 145277377

IUPAC4-(2-formylphenyl)sulfanyl-N-[[2-[2-(2-hydroxy-2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methyl]-3-(methylamino)benzamide
SMILESCNc1cc(C(=O)NCc2cnc(-c3ccccc3CC(C)(C)O)s2)ccc1Sc1ccccc1C=O
InChIInChI=1S/C29H29N3O3S2/c1-29(2,35)15-20-8-4-6-10-23(20)28-32-17-22(36-28)16-31-27(34)19-12-13-26(24(14-19)30-3)37-25-11-7-5-9-21(25)18-33/h4-14,17-18,30,35H,15-16H2,1-3H3,(H,31,34)
InChIKeyGZUAATYRJAETMJ-UHFFFAOYSA-N
MW531.70 g/mol
LogP6.06
Rot. Bonds10

About 4-(2-formylphenyl)sulfanyl-N-[[2-[2-(2-hydroxy-2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methyl]-3-(methylamino)benzamide

4-(2-formylphenyl)sulfanyl-N-[[2-[2-(2-hydroxy-2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methyl]-3-(methylamino)benzamide (PubChem CID 145277377) has the molecular formula C29H29N3O3S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is 4-(2-formylphenyl)sulfanyl-N-[[2-[2-(2-hydroxy-2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methyl]-3-(methylamino)benzamide.

Molecular Properties

Compound Name4-(2-formylphenyl)sulfanyl-N-[[2-[2-(2-hydroxy-2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methyl]-3-(methylamino)benzamide
PubChem CID145277377
Molecular FormulaC29H29N3O3S2
Molecular Weight531.70 g/mol
Exact Mass531.17
IUPAC Name4-(2-formylphenyl)sulfanyl-N-[[2-[2-(2-hydroxy-2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methyl]-3-(methylamino)benzamide
SMILESCNc1cc(C(=O)NCc2cnc(-c3ccccc3CC(C)(C)O)s2)ccc1Sc1ccccc1C=O
InChIInChI=1S/C29H29N3O3S2/c1-29(2,35)15-20-8-4-6-10-23(20)28-32-17-22(36-28)16-31-27(34)19-12-13-26(24(14-19)30-3)37-25-11-7-5-9-21(25)18-33/h4-14,17-18,30,35H,15-16H2,1-3H3,(H,31,34)
InChIKeyGZUAATYRJAETMJ-UHFFFAOYSA-N
XLogP6.06
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2-formylphenyl)sulfanyl-N-[[4-(1H-indol-5-yl)phenyl]methyl]-3-(methylamino)benzamide
CID 166864897
tert-butyl N-[[2-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate
CID 126719607
N-[[2-[(2E,4Z)-6-(2-aminoethoxy)hepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]-4-(2-formylphenoxy)-3-(methylamino)benzamide
CID 145277551
N-[[2-[4-(4-aminobutyl)phenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-3-(methylamino)benzamide
CID 145277572
N-[[2-[4-(tert-butylcarbamoyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139394178
N-[[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719349
N-[[2-(5-amino-2-pyridinyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719440
(11Z)-11-ethylidene-6-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145277719
N-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373322
N-[[2-(4-aminophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719448
3-(methylsulfinylmethyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 86825678
tert-butyl N-[6-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]carbamate
CID 126719441

Frequently Asked Questions

What is the IUPAC name of 4-(2-formylphenyl)sulfanyl-N-[[2-[2-(2-hydroxy-2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methyl]-3-(methylamino)benzamide?
The IUPAC name of 4-(2-formylphenyl)sulfanyl-N-[[2-[2-(2-hydroxy-2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methyl]-3-(methylamino)benzamide (CID 145277377) is 4-(2-formylphenyl)sulfanyl-N-[[2-[2-(2-hydroxy-2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methyl]-3-(methylamino)benzamide.
What is the SMILES notation for 4-(2-formylphenyl)sulfanyl-N-[[2-[2-(2-hydroxy-2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methyl]-3-(methylamino)benzamide?
The canonical SMILES for 4-(2-formylphenyl)sulfanyl-N-[[2-[2-(2-hydroxy-2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methyl]-3-(methylamino)benzamide is CNc1cc(C(=O)NCc2cnc(-c3ccccc3CC(C)(C)O)s2)ccc1Sc1ccccc1C=O.
What is the InChIKey of 4-(2-formylphenyl)sulfanyl-N-[[2-[2-(2-hydroxy-2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methyl]-3-(methylamino)benzamide?
The InChIKey is GZUAATYRJAETMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3S2/c1-29(2,35)15-20-8-4-6-10-23(20)28-32-17-22(36-28)16-31-27(34)19-12-13-26(24(14-19)30-3)37-25-11-7-5-9-21(25)18-33/h4-14,17-18,30,35H,15-16H2,1-3H3,(H,31,34).
What are the key properties of 4-(2-formylphenyl)sulfanyl-N-[[2-[2-(2-hydroxy-2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methyl]-3-(methylamino)benzamide?
4-(2-formylphenyl)sulfanyl-N-[[2-[2-(2-hydroxy-2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methyl]-3-(methylamino)benzamide has a molecular weight of 531.70 g/mol, XLogP of 6.06, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-formylphenyl)sulfanyl-N-[[2-[2-(2-hydroxy-2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methyl]-3-(methylamino)benzamide is sourced from PubChem (CID 145277377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).