3-chloro-4-methyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

C16H11ClN4O3S2 — CID 19631609

IUPAC3-chloro-4-methyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1Cl
InChIInChI=1S/C16H11ClN4O3S2/c1-8-2-3-9(6-11(8)17)14(22)19-15(25)20-16-18-12-5-4-10(21(23)24)7-13(12)26-16/h2-7H,1H3,(H2,18,19,20,22,25)
InChIKeyUMLFQSYZYVANGA-UHFFFAOYSA-N
MW406.88 g/mol
LogP4.29
Rot. Bonds3

About 3-chloro-4-methyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

3-chloro-4-methyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (PubChem CID 19631609) has the molecular formula C16H11ClN4O3S2 and a molecular weight of 406.88 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
PubChem CID19631609
Molecular FormulaC16H11ClN4O3S2
Molecular Weight406.88 g/mol
Exact Mass406.00
IUPAC Name3-chloro-4-methyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1Cl
InChIInChI=1S/C16H11ClN4O3S2/c1-8-2-3-9(6-11(8)17)14(22)19-15(25)20-16-18-12-5-4-10(21(23)24)7-13(12)26-16/h2-7H,1H3,(H2,18,19,20,22,25)
InChIKeyUMLFQSYZYVANGA-UHFFFAOYSA-N
XLogP4.29
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.88
LogP ≤ 54.29
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 22778621
4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19629220
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 2233353
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 5197092
N-[(5-chloro-6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17115047
methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128805
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitrobenzamide
CID 5188775
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339283
4-cyano-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4984782
2-chloro-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 1314620
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide
CID 1139259

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 3-chloro-4-methyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (CID 19631609) is 3-chloro-4-methyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-4-methyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-4-methyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is UMLFQSYZYVANGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O3S2/c1-8-2-3-9(6-11(8)17)14(22)19-15(25)20-16-18-12-5-4-10(21(23)24)7-13(12)26-16/h2-7H,1H3,(H2,18,19,20,22,25).
What are the key properties of 3-chloro-4-methyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
3-chloro-4-methyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 406.88 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 19631609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).