N-(4-methyl-1,3-thiazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide

C17H13N3O3S2 — CID 4785487

IUPACN-(4-methyl-1,3-thiazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide
SMILESCc1csc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)n1
InChIInChI=1S/C17H13N3O3S2/c1-11-10-24-17(18-11)19-16(21)14-9-12(20(22)23)7-8-15(14)25-13-5-3-2-4-6-13/h2-10H,1H3,(H,18,19,21)
InChIKeyPEEBOIFNSDLLPW-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.76
Rot. Bonds5

About N-(4-methyl-1,3-thiazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide

N-(4-methyl-1,3-thiazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide (PubChem CID 4785487) has the molecular formula C17H13N3O3S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-(4-methyl-1,3-thiazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-thiazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide
PubChem CID4785487
Molecular FormulaC17H13N3O3S2
Molecular Weight371.44 g/mol
Exact Mass371.04
IUPAC NameN-(4-methyl-1,3-thiazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide
SMILESCc1csc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)n1
InChIInChI=1S/C17H13N3O3S2/c1-11-10-24-17(18-11)19-16(21)14-9-12(20(22)23)7-8-15(14)25-13-5-3-2-4-6-13/h2-10H,1H3,(H,18,19,21)
InChIKeyPEEBOIFNSDLLPW-UHFFFAOYSA-N
XLogP4.76
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.76
H-Bond Donors ≤ 51
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

2-chloro-N-(4-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 2679272
N-(1H-benzimidazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide
CID 4554300
N-(4-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 902953
N-(1H-benzimidazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzamide
CID 9467469
2-(2-methoxyethylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 16963101
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide
CID 2552891
N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 19298541
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278
N-[4-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23100500
2-(4-chlorophenyl)sulfanyl-N-(5-methyl-2-pyridinyl)-5-nitrobenzamide
CID 35022110
2-(difluoromethoxy)-5-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 112806003
2-methyl-N-(4-methyl-1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 2085562

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide?
The IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide (CID 4785487) is N-(4-methyl-1,3-thiazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide.
What is the SMILES notation for N-(4-methyl-1,3-thiazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide?
The canonical SMILES for N-(4-methyl-1,3-thiazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide is Cc1csc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2)n1.
What is the InChIKey of N-(4-methyl-1,3-thiazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide?
The InChIKey is PEEBOIFNSDLLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S2/c1-11-10-24-17(18-11)19-16(21)14-9-12(20(22)23)7-8-15(14)25-13-5-3-2-4-6-13/h2-10H,1H3,(H,18,19,21).
What are the key properties of N-(4-methyl-1,3-thiazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide?
N-(4-methyl-1,3-thiazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide has a molecular weight of 371.44 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-thiazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide is sourced from PubChem (CID 4785487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).