N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide

C18H12ClN3OS2 — CID 4574441

IUPACN-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc(Cl)ccc21
InChIInChI=1S/C18H12ClN3OS2/c1-2-7-22-14-6-4-12(19)9-16(14)25-18(22)21-17(23)11-3-5-13-15(8-11)24-10-20-13/h2-6,8-10H,1,7H2/b21-18-
InChIKeyVRDFYZLINBSHQL-UZYVYHOESA-N
MW385.90 g/mol
LogP4.89
Rot. Bonds3

About N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide

N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide (PubChem CID 4574441) has the molecular formula C18H12ClN3OS2 and a molecular weight of 385.90 g/mol. Its IUPAC name is N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
PubChem CID4574441
Molecular FormulaC18H12ClN3OS2
Molecular Weight385.90 g/mol
Exact Mass385.01
IUPAC NameN-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc(Cl)ccc21
InChIInChI=1S/C18H12ClN3OS2/c1-2-7-22-14-6-4-12(19)9-16(14)25-18(22)21-17(23)11-3-5-13-15(8-11)24-10-20-13/h2-6,8-10H,1,7H2/b21-18-
InChIKeyVRDFYZLINBSHQL-UZYVYHOESA-N
XLogP4.89
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 4619147
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-ethoxybenzamide
CID 4613615
methyl 2-(2,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3398396
methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3435258
methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3459005
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dichlorobenzamide
CID 4517823
N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 43984423
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 5223678
N-(3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 41006437
ethyl 2-(3,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4191874
methyl 2-(4-bromobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 5103871
N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 4107585

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide (CID 4574441) is N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide is C=CCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc(Cl)ccc21.
What is the InChIKey of N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide?
The InChIKey is VRDFYZLINBSHQL-UZYVYHOESA-N. The full InChI is InChI=1S/C18H12ClN3OS2/c1-2-7-22-14-6-4-12(19)9-16(14)25-18(22)21-17(23)11-3-5-13-15(8-11)24-10-20-13/h2-6,8-10H,1,7H2/b21-18-.
What are the key properties of N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide?
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide has a molecular weight of 385.90 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 4574441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).