4-(benzenesulfonamido)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C23H17N3O3S2 — CID 121043797

IUPAC4-(benzenesulfonamido)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2ccccc21
InChIInChI=1S/C23H17N3O3S2/c1-2-16-26-20-10-6-7-11-21(20)30-23(26)24-22(27)17-12-14-18(15-13-17)25-31(28,29)19-8-4-3-5-9-19/h1,3-15,25H,16H2/b24-23-
InChIKeySMFOQEYMNCMDDO-VHXPQNKSSA-N
MW447.54 g/mol
LogP3.88
Rot. Bonds5

About 4-(benzenesulfonamido)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

4-(benzenesulfonamido)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 121043797) has the molecular formula C23H17N3O3S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-(benzenesulfonamido)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-(benzenesulfonamido)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID121043797
Molecular FormulaC23H17N3O3S2
Molecular Weight447.54 g/mol
Exact Mass447.07
IUPAC Name4-(benzenesulfonamido)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2ccccc21
InChIInChI=1S/C23H17N3O3S2/c1-2-16-26-20-10-6-7-11-21(20)30-23(26)24-22(27)17-12-14-18(15-13-17)25-31(28,29)19-8-4-3-5-9-19/h1,3-15,25H,16H2/b24-23-
InChIKeySMFOQEYMNCMDDO-VHXPQNKSSA-N
XLogP3.88
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-fluorophenyl)sulfonylamino]-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121044589
4-(benzenesulfonamido)-N-(3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043683
4-(benzenesulfonamido)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 121043840
4-(benzenesulfonamido)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 121043724
methyl 2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 121044187
4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5075459
methyl 2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 121044588
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044195
4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4652558
4-(benzenesulfonamido)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043679
3-propan-2-ylsulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40700103
3,4-dimethyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3562348

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonamido)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-(benzenesulfonamido)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 121043797) is 4-(benzenesulfonamido)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-(benzenesulfonamido)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-(benzenesulfonamido)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2ccccc21.
What is the InChIKey of 4-(benzenesulfonamido)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is SMFOQEYMNCMDDO-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H17N3O3S2/c1-2-16-26-20-10-6-7-11-21(20)30-23(26)24-22(27)17-12-14-18(15-13-17)25-31(28,29)19-8-4-3-5-9-19/h1,3-15,25H,16H2/b24-23-.
What are the key properties of 4-(benzenesulfonamido)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
4-(benzenesulfonamido)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 447.54 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonamido)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 121043797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).