(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile

C14H9N3S2 — CID 1266833

IUPAC(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc[nH]1)Sc1nc2ccccc2s1
InChIInChI=1S/C14H9N3S2/c15-9-11(8-10-4-3-7-16-10)18-14-17-12-5-1-2-6-13(12)19-14/h1-8,16H/b11-8+
InChIKeyJWLXWCKZQPZSPM-DHZHZOJOSA-N
MW283.38 g/mol
LogP4.28
Rot. Bonds3

About (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile

(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile (PubChem CID 1266833) has the molecular formula C14H9N3S2 and a molecular weight of 283.38 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
PubChem CID1266833
Molecular FormulaC14H9N3S2
Molecular Weight283.38 g/mol
Exact Mass283.02
IUPAC Name(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc[nH]1)Sc1nc2ccccc2s1
InChIInChI=1S/C14H9N3S2/c15-9-11(8-10-4-3-7-16-10)18-14-17-12-5-1-2-6-13(12)19-14/h1-8,16H/b11-8+
InChIKeyJWLXWCKZQPZSPM-DHZHZOJOSA-N
XLogP4.28
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-indol-3-yl)prop-2-enenitrile
CID 1243315
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enenitrile
CID 4222238
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(5-methylfuran-2-yl)prop-2-enenitrile
CID 2984361
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 5222640
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1-methylindol-3-yl)prop-2-enenitrile
CID 4988699
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile
CID 6183247
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 3522365
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 4260958
1,3-benzothiazol-2-yl cyanomethanedithioate
CID 14937961
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 4216154
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile
CID 3630996
3-[3-[2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]indol-1-yl]propanamide
CID 2967332

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile (CID 1266833) is (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc[nH]1)Sc1nc2ccccc2s1.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The InChIKey is JWLXWCKZQPZSPM-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H9N3S2/c15-9-11(8-10-4-3-7-16-10)18-14-17-12-5-1-2-6-13(12)19-14/h1-8,16H/b11-8+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile has a molecular weight of 283.38 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 1266833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).