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

C19H13N3S2 — CID 6183247

IUPAC(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile
SMILESCc1[nH]c2ccccc2c1/C=C(\C#N)Sc1nc2ccccc2s1
InChIInChI=1S/C19H13N3S2/c1-12-15(14-6-2-3-7-16(14)21-12)10-13(11-20)23-19-22-17-8-4-5-9-18(17)24-19/h2-10,21H,1H3/b13-10+
InChIKeyZBCIPNYCBGWZRR-JLHYYAGUSA-N
MW347.47 g/mol
LogP5.74
Rot. Bonds3

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

(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile (PubChem CID 6183247) has the molecular formula C19H13N3S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile
PubChem CID6183247
Molecular FormulaC19H13N3S2
Molecular Weight347.47 g/mol
Exact Mass347.06
IUPAC Name(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile
SMILESCc1[nH]c2ccccc2c1/C=C(\C#N)Sc1nc2ccccc2s1
InChIInChI=1S/C19H13N3S2/c1-12-15(14-6-2-3-7-16(14)21-12)10-13(11-20)23-19-22-17-8-4-5-9-18(17)24-19/h2-10,21H,1H3/b13-10+
InChIKeyZBCIPNYCBGWZRR-JLHYYAGUSA-N
XLogP5.74
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.47
LogP ≤ 55.74
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-(5-methylfuran-2-yl)prop-2-enenitrile
CID 2984361
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 1266833
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1-methylindol-3-yl)prop-2-enenitrile
CID 4988699
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enenitrile
CID 4222238
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 4260958
2-(1H-benzimidazol-2-yl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile
CID 3136514
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 3522365
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 5222640
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile
CID 3630996
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 4216154
(Z)-3-(2-methyl-1H-indol-3-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 136822191

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile (CID 6183247) is (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile is Cc1[nH]c2ccccc2c1/C=C(\C#N)Sc1nc2ccccc2s1.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile?
The InChIKey is ZBCIPNYCBGWZRR-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H13N3S2/c1-12-15(14-6-2-3-7-16(14)21-12)10-13(11-20)23-19-22-17-8-4-5-9-18(17)24-19/h2-10,21H,1H3/b13-10+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile?
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile has a molecular weight of 347.47 g/mol, XLogP of 5.74, 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-(2-methyl-1H-indol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 6183247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).