2,5-dichloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide

C15H9Cl2N3O3S3 — CID 4655993

IUPAC2,5-dichloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C15H9Cl2N3O3S3/c1-2-5-20-10-4-3-8(26(18,22)23)6-11(10)24-15(20)19-14(21)9-7-12(16)25-13(9)17/h1,3-4,6-7H,5H2,(H2,18,22,23)/b19-15-
InChIKeyCGXGAKBPJMRNNP-CYVLTUHYSA-N
MW446.36 g/mol
LogP3.09
Rot. Bonds3

About 2,5-dichloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide

2,5-dichloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide (PubChem CID 4655993) has the molecular formula C15H9Cl2N3O3S3 and a molecular weight of 446.36 g/mol. Its IUPAC name is 2,5-dichloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
PubChem CID4655993
Molecular FormulaC15H9Cl2N3O3S3
Molecular Weight446.36 g/mol
Exact Mass444.92
IUPAC Name2,5-dichloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C15H9Cl2N3O3S3/c1-2-5-20-10-4-3-8(26(18,22)23)6-11(10)24-15(20)19-14(21)9-7-12(16)25-13(9)17/h1,3-4,6-7H,5H2,(H2,18,22,23)/b19-15-
InChIKeyCGXGAKBPJMRNNP-CYVLTUHYSA-N
XLogP3.09
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-chloro-N-(3-(prop-2-yn-1-yl)-6-sulfamoylbenzo[d]thiazol-2(3H)-ylidene)benzo[b]thiophene-2-carboxamide
CID 4110531
(Z)-N-(3-allyl-6-sulfamoylbenzo[d]thiazol-2(3H)-ylidene)-2,5-dichlorothiophene-3-carboxamide
CID 5115166
(Z)-2,5-dichloro-N-(3-(2-methoxyethyl)-6-sulfamoylbenzo[d]thiazol-2(3H)-ylidene)thiophene-3-carboxamide
CID 3380930
3-chloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 4113455
(Z)-5-chloro-N-(6-(methylsulfonyl)-3-(2-(methylthio)ethyl)benzo[d]thiazol-2(3H)-ylidene)thiophene-2-carboxamide
CID 16833192
2,5-dichloro-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
CID 4142608
(E)-5-chloro-N-(3-ethylbenzo[d]thiazol-2(3H)-ylidene)thiophene-2-carboxamide
CID 2104847
5-chloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 3268962
2,5-dichloro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
CID 3614885
(Z)-methyl 2-(2-((2,5-dichlorothiophene-3-carbonyl)imino)-6-sulfamoylbenzo[d]thiazol-3(2H)-yl)acetate
CID 5079178
(Z)-5-chloro-N-(3-propylbenzo[d]thiazol-2(3H)-ylidene)thiophene-2-carboxamide
CID 16833163
(E)-2,5-dichloro-N-(6-fluoro-3-methylbenzo[d]thiazol-2(3H)-ylidene)thiophene-3-carboxamide
CID 3263872

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide?
The IUPAC name of 2,5-dichloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide (CID 4655993) is 2,5-dichloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide?
The canonical SMILES for 2,5-dichloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide is C#CCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2,5-dichloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide?
The InChIKey is CGXGAKBPJMRNNP-CYVLTUHYSA-N. The full InChI is InChI=1S/C15H9Cl2N3O3S3/c1-2-5-20-10-4-3-8(26(18,22)23)6-11(10)24-15(20)19-14(21)9-7-12(16)25-13(9)17/h1,3-4,6-7H,5H2,(H2,18,22,23)/b19-15-.
What are the key properties of 2,5-dichloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide?
2,5-dichloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide has a molecular weight of 446.36 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide is sourced from PubChem (CID 4655993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).