3-chloro-N-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide

C26H22ClN3O3S2 — CID 18899936

IUPAC3-chloro-N-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
SMILESCOc1ccccc1-c1csc(NC(=O)C(C)Sc2cccc(NC(=O)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C26H22ClN3O3S2/c1-16(24(31)30-26-29-22(15-34-26)21-11-3-4-12-23(21)33-2)35-20-10-6-9-19(14-20)28-25(32)17-7-5-8-18(27)13-17/h3-16H,1-2H3,(H,28,32)(H,29,30,31)
InChIKeyVIWXSZGOWHAYAF-UHFFFAOYSA-N
MW524.07 g/mol
LogP6.84
Rot. Bonds8

About 3-chloro-N-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide

3-chloro-N-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18899936) has the molecular formula C26H22ClN3O3S2 and a molecular weight of 524.07 g/mol. Its IUPAC name is 3-chloro-N-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
PubChem CID18899936
Molecular FormulaC26H22ClN3O3S2
Molecular Weight524.07 g/mol
Exact Mass523.08
IUPAC Name3-chloro-N-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
SMILESCOc1ccccc1-c1csc(NC(=O)C(C)Sc2cccc(NC(=O)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C26H22ClN3O3S2/c1-16(24(31)30-26-29-22(15-34-26)21-11-3-4-12-23(21)33-2)35-20-10-6-9-19(14-20)28-25(32)17-7-5-8-18(27)13-17/h3-16H,1-2H3,(H,28,32)(H,29,30,31)
InChIKeyVIWXSZGOWHAYAF-UHFFFAOYSA-N
XLogP6.84
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.07
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18900008
N-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18900080
N-[3-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18900715
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 19316193
N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18900429
3-methoxy-N-[3-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18899575
N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18899997
N-[(E)-3-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19302574
N-[3-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18900356
2,3,4,5-tetrachloro-6-[[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895178
N-[(E)-3-[3-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19304301
N-[3-[2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18899619

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
The IUPAC name of 3-chloro-N-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide (CID 18899936) is 3-chloro-N-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide is COc1ccccc1-c1csc(NC(=O)C(C)Sc2cccc(NC(=O)c3cccc(Cl)c3)c2)n1.
What is the InChIKey of 3-chloro-N-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
The InChIKey is VIWXSZGOWHAYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O3S2/c1-16(24(31)30-26-29-22(15-34-26)21-11-3-4-12-23(21)33-2)35-20-10-6-9-19(14-20)28-25(32)17-7-5-8-18(27)13-17/h3-16H,1-2H3,(H,28,32)(H,29,30,31).
What are the key properties of 3-chloro-N-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide?
3-chloro-N-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 524.07 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18899936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).