methyl 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate

C19H14ClN3O5S — CID 26291746

IUPACmethyl 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H14ClN3O5S/c1-10-16(11-3-5-14(20)6-4-11)21-19(29-10)22-17(24)12-7-13(18(25)28-2)9-15(8-12)23(26)27/h3-9H,1-2H3,(H,21,22,24)
InChIKeyLLEFWPRZOCEBKF-UHFFFAOYSA-N
MW431.86 g/mol
LogP4.72
Rot. Bonds5

About methyl 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate

methyl 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate (PubChem CID 26291746) has the molecular formula C19H14ClN3O5S and a molecular weight of 431.86 g/mol. Its IUPAC name is methyl 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
PubChem CID26291746
Molecular FormulaC19H14ClN3O5S
Molecular Weight431.86 g/mol
Exact Mass431.03
IUPAC Namemethyl 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H14ClN3O5S/c1-10-16(11-3-5-14(20)6-4-11)21-19(29-10)22-17(24)12-7-13(18(25)28-2)9-15(8-12)23(26)27/h3-9H,1-2H3,(H,21,22,24)
InChIKeyLLEFWPRZOCEBKF-UHFFFAOYSA-N
XLogP4.72
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 19195269
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
methyl 3-(1,3-benzothiazol-2-ylcarbamoyl)-5-nitrobenzoate
CID 1202373
methyl 3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 42993225
methyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 740228
methyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 2679311
methyl 3-(4-chlorophenyl)-5-nitrobenzoate
CID 625971
methyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 7926912
4-acetamido-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 9094369
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55466696
2-(dimethylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-5-nitrobenzamide
CID 8780968
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-morpholin-4-yl-5-nitrobenzamide
CID 16959511

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate (CID 26291746) is methyl 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate?
The InChIKey is LLEFWPRZOCEBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O5S/c1-10-16(11-3-5-14(20)6-4-11)21-19(29-10)22-17(24)12-7-13(18(25)28-2)9-15(8-12)23(26)27/h3-9H,1-2H3,(H,21,22,24).
What are the key properties of methyl 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate?
methyl 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate has a molecular weight of 431.86 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 26291746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).