N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide

C18H17N3O3S2 — CID 16850754

IUPACN-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
SMILESCn1/c(=N/C(=O)CCCSc2ccccc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H17N3O3S2/c1-20-15-12-13(21(23)24)9-10-16(15)26-18(20)19-17(22)8-5-11-25-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3/b19-18-
InChIKeyUJDCUTQQZCCFEK-HNENSFHCSA-N
MW387.49 g/mol
LogP4.15
Rot. Bonds6

About N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide

N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide (PubChem CID 16850754) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
PubChem CID16850754
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC NameN-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
SMILESCn1/c(=N/C(=O)CCCSc2ccccc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H17N3O3S2/c1-20-15-12-13(21(23)24)9-10-16(15)26-18(20)19-17(22)8-5-11-25-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3/b19-18-
InChIKeyUJDCUTQQZCCFEK-HNENSFHCSA-N
XLogP4.15
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
CID 25405963
4-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)butanamide
CID 16850948
2-(4-chlorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 16850733
2-(4-fluorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 16850727
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide
CID 40694815
N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
CID 25406154
3-phenylsulfanyl-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41047842
3-ethylsulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850741
methyl 2-[5-nitro-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16851470
4-(4-fluorophenyl)sulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25406583
2-bromo-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850632
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-5-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide?
The IUPAC name of N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide (CID 16850754) is N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide?
The canonical SMILES for N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide is Cn1/c(=N/C(=O)CCCSc2ccccc2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide?
The InChIKey is UJDCUTQQZCCFEK-HNENSFHCSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-20-15-12-13(21(23)24)9-10-16(15)26-18(20)19-17(22)8-5-11-25-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3/b19-18-.
What are the key properties of N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide?
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide has a molecular weight of 387.49 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide is sourced from PubChem (CID 16850754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).