N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide

C20H14ClN5O3S2 — CID 25264472

IUPACN-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide
SMILESCc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2)sc1-c1csc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H14ClN5O3S2/c1-11-17(16-10-30-19(24-16)23-14-6-4-13(21)5-7-14)31-20(22-11)25-18(27)12-2-8-15(9-3-12)26(28)29/h2-10H,1H3,(H,23,24)(H,22,25,27)
InChIKeyNTKNOBAIWAWICE-UHFFFAOYSA-N
MW471.95 g/mol
LogP6.13
Rot. Bonds6

About N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide

N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide (PubChem CID 25264472) has the molecular formula C20H14ClN5O3S2 and a molecular weight of 471.95 g/mol. Its IUPAC name is N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide
PubChem CID25264472
Molecular FormulaC20H14ClN5O3S2
Molecular Weight471.95 g/mol
Exact Mass471.02
IUPAC NameN-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide
SMILESCc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2)sc1-c1csc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H14ClN5O3S2/c1-11-17(16-10-30-19(24-16)23-14-6-4-13(21)5-7-14)31-20(22-11)25-18(27)12-2-8-15(9-3-12)26(28)29/h2-10H,1H3,(H,23,24)(H,22,25,27)
InChIKeyNTKNOBAIWAWICE-UHFFFAOYSA-N
XLogP6.13
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.95
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide (CID 25264472) is N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide is Cc1nc(NC(=O)c2ccc([N+](=O)[O-])cc2)sc1-c1csc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide?
The InChIKey is NTKNOBAIWAWICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O3S2/c1-11-17(16-10-30-19(24-16)23-14-6-4-13(21)5-7-14)31-20(22-11)25-18(27)12-2-8-15(9-3-12)26(28)29/h2-10H,1H3,(H,23,24)(H,22,25,27).
What are the key properties of N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide?
N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide has a molecular weight of 471.95 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 25264472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).