4-methylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C18H15N3O3S2 — CID 40952032

IUPAC4-methylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(SC)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H15N3O3S2/c1-3-10-20-15-9-6-13(21(23)24)11-16(15)26-18(20)19-17(22)12-4-7-14(25-2)8-5-12/h3-9,11H,1,10H2,2H3/b19-18-
InChIKeyYPGMEAOFQOZGTR-HNENSFHCSA-N
MW385.47 g/mol
LogP4.26
Rot. Bonds5

About 4-methylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

4-methylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 40952032) has the molecular formula C18H15N3O3S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-methylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-methylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID40952032
Molecular FormulaC18H15N3O3S2
Molecular Weight385.47 g/mol
Exact Mass385.06
IUPAC Name4-methylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(SC)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H15N3O3S2/c1-3-10-20-15-9-6-13(21(23)24)11-16(15)26-18(20)19-17(22)12-4-7-14(25-2)8-5-12/h3-9,11H,1,10H2,2H3/b19-18-
InChIKeyYPGMEAOFQOZGTR-HNENSFHCSA-N
XLogP4.26
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.26
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

4-bromo-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4104058
N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide
CID 4162516
3,4-diethoxy-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43943079
N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 41149188
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-methylsulfanylbenzamide
CID 16850744
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125182
2,4-dimethyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-thiazole-5-carboxamide
CID 43943494
2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944856
4-nitro-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40508691
3,4-dimethoxy-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851755
3-fluoro-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851733
2-(4-methylsulfonylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126809

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-methylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 40952032) is 4-methylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-methylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-methylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(SC)cc2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 4-methylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is YPGMEAOFQOZGTR-HNENSFHCSA-N. The full InChI is InChI=1S/C18H15N3O3S2/c1-3-10-20-15-9-6-13(21(23)24)11-16(15)26-18(20)19-17(22)12-4-7-14(25-2)8-5-12/h3-9,11H,1,10H2,2H3/b19-18-.
What are the key properties of 4-methylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
4-methylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 385.47 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 40952032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).