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

C17H13Cl2N3O3S2 — CID 3605563

IUPAC3,5-dichloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2cc(Cl)cc(Cl)c2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C17H13Cl2N3O3S2/c1-2-5-22-14-4-3-13(27(20,24)25)9-15(14)26-17(22)21-16(23)10-6-11(18)8-12(19)7-10/h2-4,6-9H,1,5H2,(H2,20,24,25)/b21-17-
InChIKeyNYRWYMIVPXBBQS-FXBPSFAMSA-N
MW442.35 g/mol
LogP3.58
Rot. Bonds4

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

3,5-dichloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 3605563) has the molecular formula C17H13Cl2N3O3S2 and a molecular weight of 442.35 g/mol. Its IUPAC name is 3,5-dichloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID3605563
Molecular FormulaC17H13Cl2N3O3S2
Molecular Weight442.35 g/mol
Exact Mass440.98
IUPAC Name3,5-dichloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2cc(Cl)cc(Cl)c2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C17H13Cl2N3O3S2/c1-2-5-22-14-4-3-13(27(20,24)25)9-15(14)26-17(22)21-16(23)10-6-11(18)8-12(19)7-10/h2-4,6-9H,1,5H2,(H2,20,24,25)/b21-17-
InChIKeyNYRWYMIVPXBBQS-FXBPSFAMSA-N
XLogP3.58
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 3373916
4-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41044671
ethyl 2-(3,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4191874
2-methyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4150964
4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16799709
methyl 2-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 43942908
2-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41004933
3-[(4-methylphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121042558
4-[(4-methoxyphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121045447
2-(4-ethylphenyl)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944882
2,4-dichloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3320324
4-tert-butyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3347814

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 3,5-dichloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide (CID 3605563) is 3,5-dichloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 3,5-dichloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 3,5-dichloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2cc(Cl)cc(Cl)c2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 3,5-dichloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is NYRWYMIVPXBBQS-FXBPSFAMSA-N. The full InChI is InChI=1S/C17H13Cl2N3O3S2/c1-2-5-22-14-4-3-13(27(20,24)25)9-15(14)26-17(22)21-16(23)10-6-11(18)8-12(19)7-10/h2-4,6-9H,1,5H2,(H2,20,24,25)/b21-17-.
What are the key properties of 3,5-dichloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide?
3,5-dichloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 442.35 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 3605563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).