(Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile

C21H18ClN5O2S2 — CID 135883416

IUPAC(Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
SMILESCC(C)c1nnc(SC/C(O)=C(\C#N)c2nc3cc(Cl)ccc3s2)n1Cc1ccco1
InChIInChI=1S/C21H18ClN5O2S2/c1-12(2)19-25-26-21(27(19)10-14-4-3-7-29-14)30-11-17(28)15(9-23)20-24-16-8-13(22)5-6-18(16)31-20/h3-8,12,28H,10-11H2,1-2H3/b17-15-
InChIKeyFIVGNKVZBNZPHB-ICFOKQHNSA-N
MW472.00 g/mol
LogP5.89
Rot. Bonds7

About (Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile

(Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile (PubChem CID 135883416) has the molecular formula C21H18ClN5O2S2 and a molecular weight of 472.00 g/mol. Its IUPAC name is (Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
PubChem CID135883416
Molecular FormulaC21H18ClN5O2S2
Molecular Weight472.00 g/mol
Exact Mass471.06
IUPAC Name(Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
SMILESCC(C)c1nnc(SC/C(O)=C(\C#N)c2nc3cc(Cl)ccc3s2)n1Cc1ccco1
InChIInChI=1S/C21H18ClN5O2S2/c1-12(2)19-25-26-21(27(19)10-14-4-3-7-29-14)30-11-17(28)15(9-23)20-24-16-8-13(22)5-6-18(16)31-20/h3-8,12,28H,10-11H2,1-2H3/b17-15-
InChIKeyFIVGNKVZBNZPHB-ICFOKQHNSA-N
XLogP5.89
TPSA100.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.00
LogP ≤ 55.89
H-Bond Donors ≤ 51
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'}

Analyze (Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile?
The IUPAC name of (Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile (CID 135883416) is (Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile.
What is the SMILES notation for (Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile?
The canonical SMILES for (Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile is CC(C)c1nnc(SC/C(O)=C(\C#N)c2nc3cc(Cl)ccc3s2)n1Cc1ccco1.
What is the InChIKey of (Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile?
The InChIKey is FIVGNKVZBNZPHB-ICFOKQHNSA-N. The full InChI is InChI=1S/C21H18ClN5O2S2/c1-12(2)19-25-26-21(27(19)10-14-4-3-7-29-14)30-11-17(28)15(9-23)20-24-16-8-13(22)5-6-18(16)31-20/h3-8,12,28H,10-11H2,1-2H3/b17-15-.
What are the key properties of (Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile?
(Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile has a molecular weight of 472.00 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 135883416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).