4-anilino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide

C19H18N4O3S — CID 36749772

IUPAC4-anilino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide
SMILESCc1nc(CCNC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)cs1
InChIInChI=1S/C19H18N4O3S/c1-13-21-16(12-27-13)9-10-20-19(24)14-7-8-17(18(11-14)23(25)26)22-15-5-3-2-4-6-15/h2-8,11-12,22H,9-10H2,1H3,(H,20,24)
InChIKeyBMMCMCXSCPCGEX-UHFFFAOYSA-N
MW382.45 g/mol
LogP4.08
Rot. Bonds7

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

4-anilino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide (PubChem CID 36749772) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-anilino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-anilino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide
PubChem CID36749772
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name4-anilino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide
SMILESCc1nc(CCNC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)cs1
InChIInChI=1S/C19H18N4O3S/c1-13-21-16(12-27-13)9-10-20-19(24)14-7-8-17(18(11-14)23(25)26)22-15-5-3-2-4-6-15/h2-8,11-12,22H,9-10H2,1H3,(H,20,24)
InChIKeyBMMCMCXSCPCGEX-UHFFFAOYSA-N
XLogP4.08
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl 4-[(4-anilino-3-nitrobenzoyl)amino]butanoate
CID 60592651
ethyl 2-[2-[(4-anilino-3-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 17481677
4-anilino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-nitrobenzamide
CID 87043473
4-anilino-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-nitrobenzamide
CID 56562552
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651
2,3,4-trifluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide
CID 110312775
N-(5-acetamido-2-methylphenyl)-4-anilino-3-nitrobenzamide
CID 55691880
4-anilino-N-(furan-2-ylmethyl)-3-nitrobenzamide
CID 27649998
4-hydroxy-3-nitro-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]benzamide
CID 75452335
4-methoxy-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-phenylbenzamide
CID 49374963
4-anilino-3-nitrobenzoic acid
CID 3824366
4-anilino-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitrobenzamide
CID 18275518

Frequently Asked Questions

What is the IUPAC name of 4-anilino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-anilino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide (CID 36749772) is 4-anilino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-anilino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-anilino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide is Cc1nc(CCNC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)cs1.
What is the InChIKey of 4-anilino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide?
The InChIKey is BMMCMCXSCPCGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-13-21-16(12-27-13)9-10-20-19(24)14-7-8-17(18(11-14)23(25)26)22-15-5-3-2-4-6-15/h2-8,11-12,22H,9-10H2,1H3,(H,20,24).
What are the key properties of 4-anilino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide?
4-anilino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide has a molecular weight of 382.45 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 36749772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).