N-[3-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide

C26H22ClN3O2S2 — CID 18900356

IUPACN-[3-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1cccc(SC(C)C(=O)Nc2nc(-c3ccccc3Cl)cs2)c1
InChIInChI=1S/C26H22ClN3O2S2/c1-16-8-3-4-11-20(16)25(32)28-18-9-7-10-19(14-18)34-17(2)24(31)30-26-29-23(15-33-26)21-12-5-6-13-22(21)27/h3-15,17H,1-2H3,(H,28,32)(H,29,30,31)
InChIKeyAMKHAAMZYQUHPY-UHFFFAOYSA-N
MW508.07 g/mol
LogP7.14
Rot. Bonds7

About N-[3-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide

N-[3-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide (PubChem CID 18900356) has the molecular formula C26H22ClN3O2S2 and a molecular weight of 508.07 g/mol. Its IUPAC name is N-[3-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
PubChem CID18900356
Molecular FormulaC26H22ClN3O2S2
Molecular Weight508.07 g/mol
Exact Mass507.08
IUPAC NameN-[3-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1cccc(SC(C)C(=O)Nc2nc(-c3ccccc3Cl)cs2)c1
InChIInChI=1S/C26H22ClN3O2S2/c1-16-8-3-4-11-20(16)25(32)28-18-9-7-10-19(14-18)34-17(2)24(31)30-26-29-23(15-33-26)21-12-5-6-13-22(21)27/h3-15,17H,1-2H3,(H,28,32)(H,29,30,31)
InChIKeyAMKHAAMZYQUHPY-UHFFFAOYSA-N
XLogP7.14
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.07
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18900354
2-[[3-[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895042
N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18900429
3-chloro-N-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18899936
2-(3-acetamidophenyl)sulfanyl-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 18898990
2-[[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895045
N-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18900400
2-methyl-N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18900390
N-[(E)-3-[3-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19302933
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906417
2-methyl-N-[3-[1-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18900370
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
CID 23743440

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide?
The IUPAC name of N-[3-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide (CID 18900356) is N-[3-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide?
The canonical SMILES for N-[3-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1cccc(SC(C)C(=O)Nc2nc(-c3ccccc3Cl)cs2)c1.
What is the InChIKey of N-[3-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide?
The InChIKey is AMKHAAMZYQUHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O2S2/c1-16-8-3-4-11-20(16)25(32)28-18-9-7-10-19(14-18)34-17(2)24(31)30-26-29-23(15-33-26)21-12-5-6-13-22(21)27/h3-15,17H,1-2H3,(H,28,32)(H,29,30,31).
What are the key properties of N-[3-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide?
N-[3-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide has a molecular weight of 508.07 g/mol, XLogP of 7.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide is sourced from PubChem (CID 18900356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).