N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide

C17H12ClN5O2S — CID 41221106

IUPACN-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)c3ccc4n[nH]nc4c3)n2)cc1Cl
InChIInChI=1S/C17H12ClN5O2S/c1-25-15-5-3-9(6-11(15)18)14-8-26-17(19-14)20-16(24)10-2-4-12-13(7-10)22-23-21-12/h2-8H,1H3,(H,19,20,24)(H,21,22,23)
InChIKeyQELANOONOZVJTP-UHFFFAOYSA-N
MW385.84 g/mol
LogP4.00
Rot. Bonds4

About N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide

N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide (PubChem CID 41221106) has the molecular formula C17H12ClN5O2S and a molecular weight of 385.84 g/mol. Its IUPAC name is N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide
PubChem CID41221106
Molecular FormulaC17H12ClN5O2S
Molecular Weight385.84 g/mol
Exact Mass385.04
IUPAC NameN-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)c3ccc4n[nH]nc4c3)n2)cc1Cl
InChIInChI=1S/C17H12ClN5O2S/c1-25-15-5-3-9(6-11(15)18)14-8-26-17(19-14)20-16(24)10-2-4-12-13(7-10)22-23-21-12/h2-8H,1H3,(H,19,20,24)(H,21,22,23)
InChIKeyQELANOONOZVJTP-UHFFFAOYSA-N
XLogP4.00
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 6491053
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 7603429
2-chloro-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 32696321
4-(2-amino-2-oxoethoxy)-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 27446268
methyl 6-[[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carboxylate
CID 32520564
4-bromo-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 16797086
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 33172817
4-chloro-N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 28550985
N-[4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]-4-hydroxy-3-methoxybenzamide
CID 162121520
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2,6-difluorobenzamide
CID 28550562
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 41287677
3,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 4009017

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide (CID 41221106) is N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide is COc1ccc(-c2csc(NC(=O)c3ccc4n[nH]nc4c3)n2)cc1Cl.
What is the InChIKey of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide?
The InChIKey is QELANOONOZVJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O2S/c1-25-15-5-3-9(6-11(15)18)14-8-26-17(19-14)20-16(24)10-2-4-12-13(7-10)22-23-21-12/h2-8H,1H3,(H,19,20,24)(H,21,22,23).
What are the key properties of N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide?
N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide has a molecular weight of 385.84 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 41221106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).