[2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-1,3-thiazol-4-yl] N-benzylcarbamate

C26H22ClN3O5S — CID 69287922

IUPAC[2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-1,3-thiazol-4-yl] N-benzylcarbamate
SMILESCOc1ccc(N(C(=O)c2ccccc2Cl)c2nc(OC(=O)NCc3ccccc3)cs2)cc1OC
InChIInChI=1S/C26H22ClN3O5S/c1-33-21-13-12-18(14-22(21)34-2)30(24(31)19-10-6-7-11-20(19)27)25-29-23(16-36-25)35-26(32)28-15-17-8-4-3-5-9-17/h3-14,16H,15H2,1-2H3,(H,28,32)
InChIKeyZPNQHFDQBPSUTA-UHFFFAOYSA-N
MW524.00 g/mol
LogP6.08
Rot. Bonds8

About [2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-1,3-thiazol-4-yl] N-benzylcarbamate

[2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-1,3-thiazol-4-yl] N-benzylcarbamate (PubChem CID 69287922) has the molecular formula C26H22ClN3O5S and a molecular weight of 524.00 g/mol. Its IUPAC name is [2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-1,3-thiazol-4-yl] N-benzylcarbamate.

Molecular Properties

Compound Name[2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-1,3-thiazol-4-yl] N-benzylcarbamate
PubChem CID69287922
Molecular FormulaC26H22ClN3O5S
Molecular Weight524.00 g/mol
Exact Mass523.10
IUPAC Name[2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-1,3-thiazol-4-yl] N-benzylcarbamate
SMILESCOc1ccc(N(C(=O)c2ccccc2Cl)c2nc(OC(=O)NCc3ccccc3)cs2)cc1OC
InChIInChI=1S/C26H22ClN3O5S/c1-33-21-13-12-18(14-22(21)34-2)30(24(31)19-10-6-7-11-20(19)27)25-29-23(16-36-25)35-26(32)28-15-17-8-4-3-5-9-17/h3-14,16H,15H2,1-2H3,(H,28,32)
InChIKeyZPNQHFDQBPSUTA-UHFFFAOYSA-N
XLogP6.08
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.00
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 11214655
2,5-dimethoxy-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylbenzamide
CID 43024651
2-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]benzamide
CID 108749589
2-chloro-N-(3,4-dimethoxyphenyl)-N-[6-(sulfonylamino)-1,3-benzothiazol-2-yl]benzamide
CID 87765021
(2,4-dimethoxynaphthalen-1-yl) N-benzylcarbamate
CID 19873104
2,4-dichloro-N-(4-chloro-3-methoxyphenyl)-N-[4-[(Z)-2-ethylbut-2-enoyl]-1,3-thiazol-2-yl]benzamide
CID 143062271
2-(4-chloro-N-(2,4-dichlorobenzoyl)-3-methoxyanilino)-N-ethyl-N-methyl-1,3-thiazole-4-carboxamide
CID 59712077
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 8681823
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 8844815
N-(1,3-benzothiazol-2-yl)-2-chloro-N-(3,4-diethoxyphenyl)benzamide
CID 11419624
2-chloro-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylpyridine-3-carboxamide
CID 52895835
N-benzyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 8713252

Frequently Asked Questions

What is the IUPAC name of [2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-1,3-thiazol-4-yl] N-benzylcarbamate?
The IUPAC name of [2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-1,3-thiazol-4-yl] N-benzylcarbamate (CID 69287922) is [2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-1,3-thiazol-4-yl] N-benzylcarbamate.
What is the SMILES notation for [2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-1,3-thiazol-4-yl] N-benzylcarbamate?
The canonical SMILES for [2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-1,3-thiazol-4-yl] N-benzylcarbamate is COc1ccc(N(C(=O)c2ccccc2Cl)c2nc(OC(=O)NCc3ccccc3)cs2)cc1OC.
What is the InChIKey of [2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-1,3-thiazol-4-yl] N-benzylcarbamate?
The InChIKey is ZPNQHFDQBPSUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O5S/c1-33-21-13-12-18(14-22(21)34-2)30(24(31)19-10-6-7-11-20(19)27)25-29-23(16-36-25)35-26(32)28-15-17-8-4-3-5-9-17/h3-14,16H,15H2,1-2H3,(H,28,32).
What are the key properties of [2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-1,3-thiazol-4-yl] N-benzylcarbamate?
[2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-1,3-thiazol-4-yl] N-benzylcarbamate has a molecular weight of 524.00 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(2-chlorobenzoyl)-3,4-dimethoxyanilino)-1,3-thiazol-4-yl] N-benzylcarbamate is sourced from PubChem (CID 69287922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).