2-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide

C21H19N5O3S3 — CID 135993432

IUPAC2-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide
SMILESCCn1c(SC(C)/C(O)=C(\C#N)c2nc3ccccc3s2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H19N5O3S3/c1-3-26-17-9-8-13(32(23,28)29)10-16(17)25-21(26)30-12(2)19(27)14(11-22)20-24-15-6-4-5-7-18(15)31-20/h4-10,12,27H,3H2,1-2H3,(H2,23,28,29)/b19-14-
InChIKeyIGUAZBPFOGCDAH-RGEXLXHISA-N
MW485.62 g/mol
LogP4.29
Rot. Bonds6

About 2-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide

2-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide (PubChem CID 135993432) has the molecular formula C21H19N5O3S3 and a molecular weight of 485.62 g/mol. Its IUPAC name is 2-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide
PubChem CID135993432
Molecular FormulaC21H19N5O3S3
Molecular Weight485.62 g/mol
Exact Mass485.07
IUPAC Name2-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide
SMILESCCn1c(SC(C)/C(O)=C(\C#N)c2nc3ccccc3s2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H19N5O3S3/c1-3-26-17-9-8-13(32(23,28)29)10-16(17)25-21(26)30-12(2)19(27)14(11-22)20-24-15-6-4-5-7-18(15)31-20/h4-10,12,27H,3H2,1-2H3,(H2,23,28,29)/b19-14-
InChIKeyIGUAZBPFOGCDAH-RGEXLXHISA-N
XLogP4.29
TPSA134.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-propylpropanamide
CID 46624030
1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 40657595
N-(2-cyano-3-methylbutan-2-yl)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
CID 42915938
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 41169277
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 41169274
2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide
CID 55421659
(4R)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpent-2-enenitrile
CID 135902945
N-[4-[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanoyl]phenyl]acetamide
CID 42915937
(2S)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 40657581
(Z)-2-(1,3-benzothiazol-2-yl)-4-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxypent-2-enenitrile
CID 135925540
(Z)-2-(1,3-benzothiazol-2-yl)-4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile
CID 135920915
(Z)-2-(1,3-benzothiazol-2-yl)-4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-3-hydroxypent-2-enenitrile
CID 135979062

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide (CID 135993432) is 2-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide is CCn1c(SC(C)/C(O)=C(\C#N)c2nc3ccccc3s2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide?
The InChIKey is IGUAZBPFOGCDAH-RGEXLXHISA-N. The full InChI is InChI=1S/C21H19N5O3S3/c1-3-26-17-9-8-13(32(23,28)29)10-16(17)25-21(26)30-12(2)19(27)14(11-22)20-24-15-6-4-5-7-18(15)31-20/h4-10,12,27H,3H2,1-2H3,(H2,23,28,29)/b19-14-.
What are the key properties of 2-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide?
2-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide has a molecular weight of 485.62 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-(1,3-benzothiazol-2-yl)-4-cyano-3-hydroxybut-3-en-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 135993432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).