2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile

C16H12ClN5OS3 — CID 137162741

IUPAC2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile
SMILESN#CC(=C(O)CSc1nnc(NC2CC2)s1)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C16H12ClN5OS3/c17-8-1-4-13-11(5-8)20-14(25-13)10(6-18)12(23)7-24-16-22-21-15(26-16)19-9-2-3-9/h1,4-5,9,23H,2-3,7H2,(H,19,21)
InChIKeyNIXCFVFDVUSRLZ-UHFFFAOYSA-N
MW421.96 g/mol
LogP4.96
Rot. Bonds6

About 2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile

2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile (PubChem CID 137162741) has the molecular formula C16H12ClN5OS3 and a molecular weight of 421.96 g/mol. Its IUPAC name is 2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile.

Molecular Properties

Compound Name2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile
PubChem CID137162741
Molecular FormulaC16H12ClN5OS3
Molecular Weight421.96 g/mol
Exact Mass420.99
IUPAC Name2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile
SMILESN#CC(=C(O)CSc1nnc(NC2CC2)s1)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C16H12ClN5OS3/c17-8-1-4-13-11(5-8)20-14(25-13)10(6-18)12(23)7-24-16-22-21-15(26-16)19-9-2-3-9/h1,4-5,9,23H,2-3,7H2,(H,19,21)
InChIKeyNIXCFVFDVUSRLZ-UHFFFAOYSA-N
XLogP4.96
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.96
LogP ≤ 54.96
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

(E)-4-chloro-2-(5-chloro-1,3-benzothiazol-2-yl)-3-hydroxybut-2-enenitrile
CID 170997464
N-(5-chloro-2-cyanophenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 78801335
(Z)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enenitrile
CID 135838315
2-(1H-benzimidazol-2-yl)-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-3-hydroxybut-2-enenitrile
CID 3248609
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(2,4-dichlorophenyl)ethyl]acetamide
CID 46815152
N-(5-chloro-2-methoxyphenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8674472
(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
N-cyclopropyl-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 25352768
5-(2-bromoprop-2-enylsulfanyl)-N-cyclopropyl-1,3,4-thiadiazol-2-amine
CID 47068540
N-(2-cyanoethyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 25468183
(Z)-2-(1,3-benzothiazol-2-yl)-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 135959689
(Z)-N-benzyl-2-cyano-4-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enamide
CID 54680624

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile?
The IUPAC name of 2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile (CID 137162741) is 2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile.
What is the SMILES notation for 2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile?
The canonical SMILES for 2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile is N#CC(=C(O)CSc1nnc(NC2CC2)s1)c1nc2cc(Cl)ccc2s1.
What is the InChIKey of 2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile?
The InChIKey is NIXCFVFDVUSRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5OS3/c17-8-1-4-13-11(5-8)20-14(25-13)10(6-18)12(23)7-24-16-22-21-15(26-16)19-9-2-3-9/h1,4-5,9,23H,2-3,7H2,(H,19,21).
What are the key properties of 2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile?
2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile has a molecular weight of 421.96 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-benzothiazol-2-yl)-4-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile is sourced from PubChem (CID 137162741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).