N-[4-[[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]amino]phenyl]sulfonylacetamide

C18H14N4O3S2 — CID 5105789

IUPACN-[4-[[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]amino]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC=C(C#N)c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H14N4O3S2/c1-12(23)22-27(24,25)15-8-6-14(7-9-15)20-11-13(10-19)18-21-16-4-2-3-5-17(16)26-18/h2-9,11,20H,1H3,(H,22,23)
InChIKeyRZUJBEGBGBATBK-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.10
Rot. Bonds5

About N-[4-[[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]amino]phenyl]sulfonylacetamide

N-[4-[[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]amino]phenyl]sulfonylacetamide (PubChem CID 5105789) has the molecular formula C18H14N4O3S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is N-[4-[[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]amino]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-[[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]amino]phenyl]sulfonylacetamide
PubChem CID5105789
Molecular FormulaC18H14N4O3S2
Molecular Weight398.47 g/mol
Exact Mass398.05
IUPAC NameN-[4-[[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]amino]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC=C(C#N)c2nc3ccccc3s2)cc1
InChIInChI=1S/C18H14N4O3S2/c1-12(23)22-27(24,25)15-8-6-14(7-9-15)20-11-13(10-19)18-21-16-4-2-3-5-17(16)26-18/h2-9,11,20H,1H3,(H,22,23)
InChIKeyRZUJBEGBGBATBK-UHFFFAOYSA-N
XLogP3.10
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]ethanethioamide
CID 3705544
[2-[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-acetamidobenzenesulfonate
CID 3289899
(E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile
CID 139315217
2-(1,3-benzothiazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 4562591
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-methoxy-5-methylanilino)prop-2-enenitrile
CID 936534
(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812078
4-[2-[1,3-benzothiazol-2-yl(cyano)methylidene]hydrazinyl]benzenesulfonic acid
CID 2753523
4-[[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]amino]benzenesulfonamide
CID 2253271
N-[4-(1,3-benzothiazole-2-carbonyl)phenyl]acetamide
CID 22887490
4-[[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 18528439
N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]sulfonylacetamide
CID 3343492
4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(4-chlorophenyl)benzenesulfonamide
CID 6092175

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]amino]phenyl]sulfonylacetamide?
The IUPAC name of N-[4-[[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]amino]phenyl]sulfonylacetamide (CID 5105789) is N-[4-[[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]amino]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-[[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]amino]phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-[[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]amino]phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccc(NC=C(C#N)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-[[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]amino]phenyl]sulfonylacetamide?
The InChIKey is RZUJBEGBGBATBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S2/c1-12(23)22-27(24,25)15-8-6-14(7-9-15)20-11-13(10-19)18-21-16-4-2-3-5-17(16)26-18/h2-9,11,20H,1H3,(H,22,23).
What are the key properties of N-[4-[[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]amino]phenyl]sulfonylacetamide?
N-[4-[[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]amino]phenyl]sulfonylacetamide has a molecular weight of 398.47 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]amino]phenyl]sulfonylacetamide is sourced from PubChem (CID 5105789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).