3-chloro-N-[5-[2-(2-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide

C22H19ClN4O2S2 — CID 11958547

IUPAC3-chloro-N-[5-[2-(2-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide
SMILESCCOc1ccccc1Nc1nc(-c2sc(NC(=O)c3cccc(Cl)c3)nc2C)cs1
InChIInChI=1S/C22H19ClN4O2S2/c1-3-29-18-10-5-4-9-16(18)25-21-26-17(12-30-21)19-13(2)24-22(31-19)27-20(28)14-7-6-8-15(23)11-14/h4-12H,3H2,1-2H3,(H,25,26)(H,24,27,28)
InChIKeyJZRSZAHOVPRLMU-UHFFFAOYSA-N
MW471.01 g/mol
LogP6.62
Rot. Bonds7

About 3-chloro-N-[5-[2-(2-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide

3-chloro-N-[5-[2-(2-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide (PubChem CID 11958547) has the molecular formula C22H19ClN4O2S2 and a molecular weight of 471.01 g/mol. Its IUPAC name is 3-chloro-N-[5-[2-(2-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[5-[2-(2-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide
PubChem CID11958547
Molecular FormulaC22H19ClN4O2S2
Molecular Weight471.01 g/mol
Exact Mass470.06
IUPAC Name3-chloro-N-[5-[2-(2-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide
SMILESCCOc1ccccc1Nc1nc(-c2sc(NC(=O)c3cccc(Cl)c3)nc2C)cs1
InChIInChI=1S/C22H19ClN4O2S2/c1-3-29-18-10-5-4-9-16(18)25-21-26-17(12-30-21)19-13(2)24-22(31-19)27-20(28)14-7-6-8-15(23)11-14/h4-12H,3H2,1-2H3,(H,25,26)(H,24,27,28)
InChIKeyJZRSZAHOVPRLMU-UHFFFAOYSA-N
XLogP6.62
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.01
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CFTR corrector 12
CID 11958611
N-(6-{[(5-chloro-2-methoxyphenyl)carbamoyl]amino}-1,3-benzothiazol-2-yl)benzamide
CID 46325846
N-{2-[(2-methoxyphenyl)amino]-4'-methyl-4,5'-bi-1,3-thiazol-2'-yl}benzamide hydrobromide
CID 1117191
N-{2-[(2-ethoxyphenyl)amino]-4'-methyl-4,5'-bi-1,3-thiazol-2'-yl}propanamide
CID 1144665
ST075396
CID 1144671
N-[5-[2-(2-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 44450281
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 4433136
(S)-3-chloro-N-(4-(2-methyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)thiazol-2-yl)benzamide
CID 9124858
N-[5-[2-(2-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]hexanamide
CID 11958449
N-[5-[2-(2-methoxyanilino)-4-thiazolyl]-4-methyl-2-thiazolyl]-2-methylpentanamide
CID 11958458
N-[5-[2-(2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]hexanamide
CID 11958459
N-[5-[2-(5-chloro-2-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide
CID 11958482

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-[2-(2-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-chloro-N-[5-[2-(2-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide (CID 11958547) is 3-chloro-N-[5-[2-(2-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[5-[2-(2-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-chloro-N-[5-[2-(2-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide is CCOc1ccccc1Nc1nc(-c2sc(NC(=O)c3cccc(Cl)c3)nc2C)cs1.
What is the InChIKey of 3-chloro-N-[5-[2-(2-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide?
The InChIKey is JZRSZAHOVPRLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S2/c1-3-29-18-10-5-4-9-16(18)25-21-26-17(12-30-21)19-13(2)24-22(31-19)27-20(28)14-7-6-8-15(23)11-14/h4-12H,3H2,1-2H3,(H,25,26)(H,24,27,28).
What are the key properties of 3-chloro-N-[5-[2-(2-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide?
3-chloro-N-[5-[2-(2-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide has a molecular weight of 471.01 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-[2-(2-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 11958547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).