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

C19H16ClN3O2S2 — CID 18913239

IUPAC3-chloro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
SMILESCc1csc(NC(=O)CSc2cccc(NC(=O)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C19H16ClN3O2S2/c1-12-10-27-19(21-12)23-17(24)11-26-16-7-3-6-15(9-16)22-18(25)13-4-2-5-14(20)8-13/h2-10H,11H2,1H3,(H,22,25)(H,21,23,24)
InChIKeyLBNLYADGWFYVKG-UHFFFAOYSA-N
MW417.94 g/mol
LogP5.09
Rot. Bonds6

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

3-chloro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide (PubChem CID 18913239) has the molecular formula C19H16ClN3O2S2 and a molecular weight of 417.94 g/mol. Its IUPAC name is 3-chloro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
PubChem CID18913239
Molecular FormulaC19H16ClN3O2S2
Molecular Weight417.94 g/mol
Exact Mass417.04
IUPAC Name3-chloro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
SMILESCc1csc(NC(=O)CSc2cccc(NC(=O)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C19H16ClN3O2S2/c1-12-10-27-19(21-12)23-17(24)11-26-16-7-3-6-15(9-16)22-18(25)13-4-2-5-14(20)8-13/h2-10H,11H2,1H3,(H,22,25)(H,21,23,24)
InChIKeyLBNLYADGWFYVKG-UHFFFAOYSA-N
XLogP5.09
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 18912879
2-(4-chlorophenyl)-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]acetamide
CID 18912663
3-methyl-N-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 18900459
N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319483
N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18900520
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907057
3-chloro-N-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18904756
2-(3-hydroxyphenyl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 104590763
4-methyl-N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide
CID 18900524
3-chloro-N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 18913238
2-(4-chlorophenyl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 4908224
4-methoxy-N-[3-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]benzamide
CID 18899667

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide?
The IUPAC name of 3-chloro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide (CID 18913239) is 3-chloro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide is Cc1csc(NC(=O)CSc2cccc(NC(=O)c3cccc(Cl)c3)c2)n1.
What is the InChIKey of 3-chloro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide?
The InChIKey is LBNLYADGWFYVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2S2/c1-12-10-27-19(21-12)23-17(24)11-26-16-7-3-6-15(9-16)22-18(25)13-4-2-5-14(20)8-13/h2-10H,11H2,1H3,(H,22,25)(H,21,23,24).
What are the key properties of 3-chloro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide?
3-chloro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide has a molecular weight of 417.94 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18913239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).