methyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

C25H18ClN3O5S2 — CID 121043021

IUPACmethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
SMILESC#CCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C25H18ClN3O5S2/c1-3-13-29-21-12-7-17(24(31)34-2)15-22(21)35-25(29)27-23(30)16-5-4-6-19(14-16)28-36(32,33)20-10-8-18(26)9-11-20/h1,4-12,14-15,28H,13H2,2H3/b27-25-
InChIKeyILIZUDGSERSJBL-RFBIWTDZSA-N
MW540.02 g/mol
LogP4.32
Rot. Bonds6

About methyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate

methyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (PubChem CID 121043021) has the molecular formula C25H18ClN3O5S2 and a molecular weight of 540.02 g/mol. Its IUPAC name is methyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
PubChem CID121043021
Molecular FormulaC25H18ClN3O5S2
Molecular Weight540.02 g/mol
Exact Mass539.04
IUPAC Namemethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
SMILESC#CCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C25H18ClN3O5S2/c1-3-13-29-21-12-7-17(24(31)34-2)15-22(21)35-25(29)27-23(30)16-5-4-6-19(14-16)28-36(32,33)20-10-8-18(26)9-11-20/h1,4-12,14-15,28H,13H2,2H3/b27-25-
InChIKeyILIZUDGSERSJBL-RFBIWTDZSA-N
XLogP4.32
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.02
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043029
ethyl 2-[3-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 121042565
ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 121042978
3-[(4-fluorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121042172
methyl 2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 121044187
methyl 2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 121044588
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 121042619
ethyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 121042959
methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 121042988
3-[(4-methylphenyl)sulfonylamino]-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121042571
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-3-[(4-chlorophenyl)sulfonylamino]benzamide
CID 121042898
3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121042882

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate (CID 121043021) is methyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is C#CCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is ILIZUDGSERSJBL-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H18ClN3O5S2/c1-3-13-29-21-12-7-17(24(31)34-2)15-22(21)35-25(29)27-23(30)16-5-4-6-19(14-16)28-36(32,33)20-10-8-18(26)9-11-20/h1,4-12,14-15,28H,13H2,2H3/b27-25-.
What are the key properties of methyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate?
methyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 540.02 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 121043021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).