2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1-methylindol-3-yl)prop-2-enenitrile

C19H13N3S2 — CID 4988699

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1-methylindol-3-yl)prop-2-enenitrile
SMILESCn1cc(C=C(C#N)Sc2nc3ccccc3s2)c2ccccc21
InChIInChI=1S/C19H13N3S2/c1-22-12-13(15-6-2-4-8-17(15)22)10-14(11-20)23-19-21-16-7-3-5-9-18(16)24-19/h2-10,12H,1H3
InChIKeyNDNLRSVJNXYRDC-UHFFFAOYSA-N
MW347.47 g/mol
LogP5.44
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1-methylindol-3-yl)prop-2-enenitrile

2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1-methylindol-3-yl)prop-2-enenitrile (PubChem CID 4988699) has the molecular formula C19H13N3S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1-methylindol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1-methylindol-3-yl)prop-2-enenitrile
PubChem CID4988699
Molecular FormulaC19H13N3S2
Molecular Weight347.47 g/mol
Exact Mass347.06
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1-methylindol-3-yl)prop-2-enenitrile
SMILESCn1cc(C=C(C#N)Sc2nc3ccccc3s2)c2ccccc21
InChIInChI=1S/C19H13N3S2/c1-22-12-13(15-6-2-4-8-17(15)22)10-14(11-20)23-19-21-16-7-3-5-9-18(16)24-19/h2-10,12H,1H3
InChIKeyNDNLRSVJNXYRDC-UHFFFAOYSA-N
XLogP5.44
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.47
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]indol-1-yl]propanamide
CID 2967332
2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 4254880
2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 3647356
(Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-indol-3-yl)prop-2-enenitrile
CID 1243315
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 4260958
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 1266833
(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-(5-methylfuran-2-yl)prop-2-enenitrile
CID 2984361
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-bromophenyl)prop-2-enenitrile
CID 4222238
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 6305106
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1-methylindol-3-yl)prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1-methylindol-3-yl)prop-2-enenitrile (CID 4988699) is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1-methylindol-3-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1-methylindol-3-yl)prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1-methylindol-3-yl)prop-2-enenitrile is Cn1cc(C=C(C#N)Sc2nc3ccccc3s2)c2ccccc21.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1-methylindol-3-yl)prop-2-enenitrile?
The InChIKey is NDNLRSVJNXYRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3S2/c1-22-12-13(15-6-2-4-8-17(15)22)10-14(11-20)23-19-21-16-7-3-5-9-18(16)24-19/h2-10,12H,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1-methylindol-3-yl)prop-2-enenitrile?
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1-methylindol-3-yl)prop-2-enenitrile has a molecular weight of 347.47 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1-methylindol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 4988699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).