2-benzylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide

C19H17N3O3S2 — CID 42523508

IUPAC2-benzylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC=CCn1/c(=N/C(=O)CSCc2ccccc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H17N3O3S2/c1-2-10-21-16-9-8-15(22(24)25)11-17(16)27-19(21)20-18(23)13-26-12-14-6-4-3-5-7-14/h2-9,11H,1,10,12-13H2/b20-19-
InChIKeyACMYPPUCCXNMMT-VXPUYCOJSA-N
MW399.50 g/mol
LogP4.16
Rot. Bonds7

About 2-benzylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide

2-benzylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 42523508) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID42523508
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC Name2-benzylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC=CCn1/c(=N/C(=O)CSCc2ccccc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H17N3O3S2/c1-2-10-21-16-9-8-15(22(24)25)11-17(16)27-19(21)20-18(23)13-26-12-14-6-4-3-5-7-14/h2-9,11H,1,10,12-13H2/b20-19-
InChIKeyACMYPPUCCXNMMT-VXPUYCOJSA-N
XLogP4.16
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-benzylsulfanyl-N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523506
2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944856
2-(4-methylsulfonylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126809
2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 3450772
N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetamide
CID 43942566
2-(5-chlorothiophen-2-yl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41340731
2-(4-methoxyphenoxy)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43943061
4-bromo-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4104058
4-methylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40952032
2-benzylsulfanyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523511
4-benzylsulfanyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 121055376
methyl 2-[[2-[2-[(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4047592

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-benzylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide (CID 42523508) is 2-benzylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide is C=CCn1/c(=N/C(=O)CSCc2ccccc2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-benzylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is ACMYPPUCCXNMMT-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c1-2-10-21-16-9-8-15(22(24)25)11-17(16)27-19(21)20-18(23)13-26-12-14-6-4-3-5-7-14/h2-9,11H,1,10,12-13H2/b20-19-.
What are the key properties of 2-benzylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide?
2-benzylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 399.50 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 42523508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).