2-chloro-N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide

C19H16ClN3O3S — CID 126203831

IUPAC2-chloro-N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide
SMILESCc1ccc(-c2c(C)s/c(=N\C(=O)c3ccc([N+](=O)[O-])cc3Cl)n2C)cc1
InChIInChI=1S/C19H16ClN3O3S/c1-11-4-6-13(7-5-11)17-12(2)27-19(22(17)3)21-18(24)15-9-8-14(23(25)26)10-16(15)20/h4-10H,1-3H3/b21-19-
InChIKeyKBUKQUANMCAGTQ-VZCXRCSSSA-N
MW401.88 g/mol
LogP4.67
Rot. Bonds3

About 2-chloro-N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide

2-chloro-N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide (PubChem CID 126203831) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is 2-chloro-N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide
PubChem CID126203831
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC Name2-chloro-N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide
SMILESCc1ccc(-c2c(C)s/c(=N\C(=O)c3ccc([N+](=O)[O-])cc3Cl)n2C)cc1
InChIInChI=1S/C19H16ClN3O3S/c1-11-4-6-13(7-5-11)17-12(2)27-19(22(17)3)21-18(24)15-9-8-14(23(25)26)10-16(15)20/h4-10H,1-3H3/b21-19-
InChIKeyKBUKQUANMCAGTQ-VZCXRCSSSA-N
XLogP4.67
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-bromophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]-2-chloro-4-nitrobenzamide
CID 126202254
2-chloro-N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-4-methylbenzamide
CID 126204573
2-chloro-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]-4-nitrobenzamide
CID 126202750
2,4-dichloro-N-[4-(4-methoxyphenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]benzamide
CID 126209248
2-chloro-N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]-4-methylbenzamide
CID 126198964
2-chloro-N-[4-(3,4-dimethylphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]-4-methylbenzamide
CID 126213122
2,4-dichloro-N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984974
N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]furan-2-carboxamide
CID 838622
2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4303387
2-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850695
N-[4-(4-bromophenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]-2-fluorobenzamide
CID 126212480
2-bromo-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850632

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide (CID 126203831) is 2-chloro-N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide is Cc1ccc(-c2c(C)s/c(=N\C(=O)c3ccc([N+](=O)[O-])cc3Cl)n2C)cc1.
What is the InChIKey of 2-chloro-N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide?
The InChIKey is KBUKQUANMCAGTQ-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c1-11-4-6-13(7-5-11)17-12(2)27-19(22(17)3)21-18(24)15-9-8-14(23(25)26)10-16(15)20/h4-10H,1-3H3/b21-19-.
What are the key properties of 2-chloro-N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide?
2-chloro-N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide has a molecular weight of 401.88 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3,5-dimethyl-4-(4-methylphenyl)-1,3-thiazol-2-ylidene]-4-nitrobenzamide is sourced from PubChem (CID 126203831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).