N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide

C18H17N3O3S2 — CID 40694815

IUPACN-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2C)cc1
InChIInChI=1S/C18H17N3O3S2/c1-12-3-6-14(7-4-12)25-10-9-17(22)19-18-20(2)15-8-5-13(21(23)24)11-16(15)26-18/h3-8,11H,9-10H2,1-2H3/b19-18-
InChIKeyKMVWYJLBAPUOJJ-HNENSFHCSA-N
MW387.49 g/mol
LogP4.07
Rot. Bonds5

About N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide

N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide (PubChem CID 40694815) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide
PubChem CID40694815
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC NameN-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2C)cc1
InChIInChI=1S/C18H17N3O3S2/c1-12-3-6-14(7-4-12)25-10-9-17(22)19-18-20(2)15-8-5-13(21(23)24)11-16(15)26-18/h3-8,11H,9-10H2,1-2H3/b19-18-
InChIKeyKMVWYJLBAPUOJJ-HNENSFHCSA-N
XLogP4.07
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.07
H-Bond Donors ≤ 50
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

N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide
CID 40951723
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
CID 25405963
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
CID 16850754
3-(4-methylphenyl)sulfanyl-N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43984056
2-(4-chlorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 16850733
3-(4-methoxyphenyl)sulfanyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)propanamide
CID 25318213
2-(4-fluorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 16850727
3-phenylsulfanyl-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41047842
2-(4-fluorophenyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 42524726
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 25408186
3-(4-methylphenyl)sulfanyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40951729
3-benzylsulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)propanamide
CID 42523810

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide (CID 40694815) is N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide is Cc1ccc(SCCC(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2C)cc1.
What is the InChIKey of N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is KMVWYJLBAPUOJJ-HNENSFHCSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-12-3-6-14(7-4-12)25-10-9-17(22)19-18-20(2)15-8-5-13(21(23)24)11-16(15)26-18/h3-8,11H,9-10H2,1-2H3/b19-18-.
What are the key properties of N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide?
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 387.49 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 40694815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).