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

C15H11Cl2N3O3S3 — CID 5115166

IUPAC2,5-dichloro-N-(3-prop-2-enyl-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/C15H11Cl2N3O3S3/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/h2-4,6-7H,1,5H2,(H2,18,22,23)/b19-15-
InChIKeyQHBBIPCEIGHCAZ-CYVLTUHYSA-N
MW448.38 g/mol
LogP3.65
Rot. Bonds4

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

2,5-dichloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide (PubChem CID 5115166) has the molecular formula C15H11Cl2N3O3S3 and a molecular weight of 448.38 g/mol. Its IUPAC name is 2,5-dichloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
PubChem CID5115166
Molecular FormulaC15H11Cl2N3O3S3
Molecular Weight448.38 g/mol
Exact Mass446.93
IUPAC Name2,5-dichloro-N-(3-prop-2-enyl-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/C15H11Cl2N3O3S3/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/h2-4,6-7H,1,5H2,(H2,18,22,23)/b19-15-
InChIKeyQHBBIPCEIGHCAZ-CYVLTUHYSA-N
XLogP3.65
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide?
The IUPAC name of 2,5-dichloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide (CID 5115166) is 2,5-dichloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide?
The canonical SMILES for 2,5-dichloro-N-(3-prop-2-enyl-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-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide?
The InChIKey is QHBBIPCEIGHCAZ-CYVLTUHYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O3S3/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/h2-4,6-7H,1,5H2,(H2,18,22,23)/b19-15-.
What are the key properties of 2,5-dichloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide?
2,5-dichloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide has a molecular weight of 448.38 g/mol, XLogP of 3.65, 4 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-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide is sourced from PubChem (CID 5115166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).