methyl 2-(1-benzofuran-2-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

C21H14N2O4S — CID 40700215

IUPACmethyl 2-(1-benzofuran-2-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
SMILESC#CCn1/c(=N/C(=O)c2cc3ccccc3o2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C21H14N2O4S/c1-3-10-23-15-9-8-14(20(25)26-2)12-18(15)28-21(23)22-19(24)17-11-13-6-4-5-7-16(13)27-17/h1,4-9,11-12H,10H2,2H3/b22-21-
InChIKeyFRPMHEKSZMFYIR-DQRAZIAOSA-N
MW390.42 g/mol
LogP3.61
Rot. Bonds3

About methyl 2-(1-benzofuran-2-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

methyl 2-(1-benzofuran-2-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (PubChem CID 40700215) has the molecular formula C21H14N2O4S and a molecular weight of 390.42 g/mol. Its IUPAC name is methyl 2-(1-benzofuran-2-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-benzofuran-2-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
PubChem CID40700215
Molecular FormulaC21H14N2O4S
Molecular Weight390.42 g/mol
Exact Mass390.07
IUPAC Namemethyl 2-(1-benzofuran-2-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
SMILESC#CCn1/c(=N/C(=O)c2cc3ccccc3o2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C21H14N2O4S/c1-3-10-23-15-9-8-14(20(25)26-2)12-18(15)28-21(23)22-19(24)17-11-13-6-4-5-7-16(13)27-17/h1,4-9,11-12H,10H2,2H3/b22-21-
InChIKeyFRPMHEKSZMFYIR-DQRAZIAOSA-N
XLogP3.61
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-methoxycarbonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4525441
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide
CID 5092790
methyl 2-(2-ethylsulfonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 41004938
N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide
CID 3373919
4-oxo-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)chromene-2-carboxamide
CID 40997277
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide
CID 43979288
7-ethoxy-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzofuran-2-carboxamide
CID 40889889
methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3459005
ethyl 2-(4-bromobenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4173577
N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40996450
ethyl 2-(2-naphthalen-1-ylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3400502
methyl 3-(2-ethoxy-2-oxoethyl)-2-(7-methoxy-1-benzofuran-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 40889634

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-benzofuran-2-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(1-benzofuran-2-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (CID 40700215) is methyl 2-(1-benzofuran-2-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(1-benzofuran-2-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(1-benzofuran-2-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is C#CCn1/c(=N/C(=O)c2cc3ccccc3o2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-(1-benzofuran-2-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is FRPMHEKSZMFYIR-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H14N2O4S/c1-3-10-23-15-9-8-14(20(25)26-2)12-18(15)28-21(23)22-19(24)17-11-13-6-4-5-7-16(13)27-17/h1,4-9,11-12H,10H2,2H3/b22-21-.
What are the key properties of methyl 2-(1-benzofuran-2-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
methyl 2-(1-benzofuran-2-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 390.42 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-benzofuran-2-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 40700215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).