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

C18H11N3OS2 — CID 4107585

IUPACN-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2ccccc21
InChIInChI=1S/C18H11N3OS2/c1-2-9-21-14-5-3-4-6-15(14)24-18(21)20-17(22)12-7-8-13-16(10-12)23-11-19-13/h1,3-8,10-11H,9H2/b20-18-
InChIKeyWPCQJWQHJFZCPG-ZZEZOPTASA-N
MW349.44 g/mol
LogP3.69
Rot. Bonds2

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

N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide (PubChem CID 4107585) has the molecular formula C18H11N3OS2 and a molecular weight of 349.44 g/mol. Its IUPAC name is N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
PubChem CID4107585
Molecular FormulaC18H11N3OS2
Molecular Weight349.44 g/mol
Exact Mass349.03
IUPAC NameN-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2ccccc21
InChIInChI=1S/C18H11N3OS2/c1-2-9-21-14-5-3-4-6-15(14)24-18(21)20-17(22)12-7-8-13-16(10-12)23-11-19-13/h1,3-8,10-11H,9H2/b20-18-
InChIKeyWPCQJWQHJFZCPG-ZZEZOPTASA-N
XLogP3.69
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3459005
N-(3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 41006437
3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3562348
3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079538
4-pentoxy-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4187958
4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4652558
3-propan-2-ylsulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40700103
methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3435258
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 4574441
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide
CID 3301758
3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
CID 16880087
4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5075459

Frequently Asked Questions

What is the IUPAC name of N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide (CID 4107585) is N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide is C#CCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2ccccc21.
What is the InChIKey of N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide?
The InChIKey is WPCQJWQHJFZCPG-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H11N3OS2/c1-2-9-21-14-5-3-4-6-15(14)24-18(21)20-17(22)12-7-8-13-16(10-12)23-11-19-13/h1,3-8,10-11H,9H2/b20-18-.
What are the key properties of N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide?
N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide has a molecular weight of 349.44 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 4107585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).