N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide

C20H18N4O4S2 — CID 19298541

IUPACN-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCc1csc(NC(=O)C(C)Sc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1
InChIInChI=1S/C20H18N4O4S2/c1-12-11-29-20(21-12)23-18(25)13(2)30-17-5-3-4-15(10-17)22-19(26)14-6-8-16(9-7-14)24(27)28/h3-11,13H,1-2H3,(H,22,26)(H,21,23,25)
InChIKeyPXFTUOAIALSZEK-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.73
Rot. Bonds7

About N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide

N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 19298541) has the molecular formula C20H18N4O4S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
PubChem CID19298541
Molecular FormulaC20H18N4O4S2
Molecular Weight442.52 g/mol
Exact Mass442.08
IUPAC NameN-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCc1csc(NC(=O)C(C)Sc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1
InChIInChI=1S/C20H18N4O4S2/c1-12-11-29-20(21-12)23-18(25)13(2)30-17-5-3-4-15(10-17)22-19(26)14-6-8-16(9-7-14)24(27)28/h3-11,13H,1-2H3,(H,22,26)(H,21,23,25)
InChIKeyPXFTUOAIALSZEK-UHFFFAOYSA-N
XLogP4.73
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.73
H-Bond Donors ≤ 52
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-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18900080
N-[3-[1-(3-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905275
N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905271
N-[3-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905266
N-[3-[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18900004
N-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908179
N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18899994
3,4-dimethoxy-N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18899427
N-[3-[1-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18899997
N-[3-[1-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18900008
4-fluoro-N-[3-[1-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18899785
2-hydroxy-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 18905317

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide (CID 19298541) is N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide is Cc1csc(NC(=O)C(C)Sc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)n1.
What is the InChIKey of N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is PXFTUOAIALSZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S2/c1-12-11-29-20(21-12)23-18(25)13(2)30-17-5-3-4-15(10-17)22-19(26)14-6-8-16(9-7-14)24(27)28/h3-11,13H,1-2H3,(H,22,26)(H,21,23,25).
What are the key properties of N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide?
N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 442.52 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 19298541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).