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

C20H13N3O3S2 — CID 3459005

IUPACmethyl 2-(1,3-benzothiazole-6-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
SMILESC#CCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C20H13N3O3S2/c1-3-8-23-15-7-5-13(19(25)26-2)10-17(15)28-20(23)22-18(24)12-4-6-14-16(9-12)27-11-21-14/h1,4-7,9-11H,8H2,2H3/b22-20-
InChIKeyTVAKRWPTGJNULJ-XDOYNYLZSA-N
MW407.48 g/mol
LogP3.47
Rot. Bonds3

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

methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (PubChem CID 3459005) has the molecular formula C20H13N3O3S2 and a molecular weight of 407.48 g/mol. Its IUPAC name is methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzothiazole-6-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
PubChem CID3459005
Molecular FormulaC20H13N3O3S2
Molecular Weight407.48 g/mol
Exact Mass407.04
IUPAC Namemethyl 2-(1,3-benzothiazole-6-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
SMILESC#CCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C20H13N3O3S2/c1-3-8-23-15-7-5-13(19(25)26-2)10-17(15)28-20(23)22-18(24)12-4-6-14-16(9-12)27-11-21-14/h1,4-7,9-11H,8H2,2H3/b22-20-
InChIKeyTVAKRWPTGJNULJ-XDOYNYLZSA-N
XLogP3.47
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 4107585
methyl 2-(4-methoxycarbonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4525441
methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3435258
N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 43984423
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 4619147
ethyl 2-(4-bromobenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 4173577
methyl 3-prop-2-ynyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 5070496
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 3288333
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide
CID 5086166
N-(3-propyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 41006437
methyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 121043021
methyl 3-prop-2-ynyl-2-thiophen-2-ylsulfonylimino-1,3-benzothiazole-6-carboxylate
CID 40892439

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (CID 3459005) is methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is C#CCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is TVAKRWPTGJNULJ-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H13N3O3S2/c1-3-8-23-15-7-5-13(19(25)26-2)10-17(15)28-20(23)22-18(24)12-4-6-14-16(9-12)27-11-21-14/h1,4-7,9-11H,8H2,2H3/b22-20-.
What are the key properties of methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 407.48 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3459005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).