2-chloro-N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]-4-methylbenzamide

C25H21ClN2O2S — CID 126198964

IUPAC2-chloro-N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]-4-methylbenzamide
SMILESCOc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)c3ccc(C)cc3Cl)n2C)cc1
InChIInChI=1S/C25H21ClN2O2S/c1-16-9-14-20(21(26)15-16)24(29)27-25-28(2)22(17-10-12-19(30-3)13-11-17)23(31-25)18-7-5-4-6-8-18/h4-15H,1-3H3/b27-25-
InChIKeyAFDLUUKKBWQMFU-RFBIWTDZSA-N
MW448.98 g/mol
LogP6.13
Rot. Bonds4

About 2-chloro-N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]-4-methylbenzamide

2-chloro-N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]-4-methylbenzamide (PubChem CID 126198964) has the molecular formula C25H21ClN2O2S and a molecular weight of 448.98 g/mol. Its IUPAC name is 2-chloro-N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]-4-methylbenzamide
PubChem CID126198964
Molecular FormulaC25H21ClN2O2S
Molecular Weight448.98 g/mol
Exact Mass448.10
IUPAC Name2-chloro-N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]-4-methylbenzamide
SMILESCOc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)c3ccc(C)cc3Cl)n2C)cc1
InChIInChI=1S/C25H21ClN2O2S/c1-16-9-14-20(21(26)15-16)24(29)27-25-28(2)22(17-10-12-19(30-3)13-11-17)23(31-25)18-7-5-4-6-8-18/h4-15H,1-3H3/b27-25-
InChIKeyAFDLUUKKBWQMFU-RFBIWTDZSA-N
XLogP6.13
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.98
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[4-(3,4-dimethylphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]-4-methylbenzamide
CID 126213122
2-chloro-N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-4-methylbenzamide
CID 126204573
2,4-dichloro-N-[4-(4-methoxyphenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]benzamide
CID 126209248
N-[4,5-bis(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]-3-chlorobenzamide
CID 126203998
N-[4,5-bis(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]-4-bromobenzamide
CID 126204701
3-methyl-N-(3-methyl-4,5-diphenyl-1,3-thiazol-2-ylidene)benzamide
CID 126212032
N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 126200501
N-[4,5-bis(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]-4-fluorobenzamide
CID 126203694
N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide
CID 126213225
N-[4,5-bis(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]-3-bromo-4-methoxybenzamide
CID 126200149
2-chloro-N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide
CID 126203831
5-chloro-N-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 126205417

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]-4-methylbenzamide (CID 126198964) is 2-chloro-N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]-4-methylbenzamide is COc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)c3ccc(C)cc3Cl)n2C)cc1.
What is the InChIKey of 2-chloro-N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]-4-methylbenzamide?
The InChIKey is AFDLUUKKBWQMFU-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H21ClN2O2S/c1-16-9-14-20(21(26)15-16)24(29)27-25-28(2)22(17-10-12-19(30-3)13-11-17)23(31-25)18-7-5-4-6-8-18/h4-15H,1-3H3/b27-25-.
What are the key properties of 2-chloro-N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]-4-methylbenzamide?
2-chloro-N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]-4-methylbenzamide has a molecular weight of 448.98 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]-4-methylbenzamide is sourced from PubChem (CID 126198964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).