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

C18H11N3S2 — CID 1243315

IUPAC(Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-indol-3-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1c[nH]c2ccccc12)Sc1nc2ccccc2s1
InChIInChI=1S/C18H11N3S2/c19-10-13(9-12-11-20-15-6-2-1-5-14(12)15)22-18-21-16-7-3-4-8-17(16)23-18/h1-9,11,20H/b13-9-
InChIKeyAQERFYGXJUIEPK-LCYFTJDESA-N
MW333.44 g/mol
LogP5.43
Rot. Bonds3

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

(Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-indol-3-yl)prop-2-enenitrile (PubChem CID 1243315) has the molecular formula C18H11N3S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-indol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-indol-3-yl)prop-2-enenitrile
PubChem CID1243315
Molecular FormulaC18H11N3S2
Molecular Weight333.44 g/mol
Exact Mass333.04
IUPAC Name(Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-indol-3-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1c[nH]c2ccccc12)Sc1nc2ccccc2s1
InChIInChI=1S/C18H11N3S2/c19-10-13(9-12-11-20-15-6-2-1-5-14(12)15)22-18-21-16-7-3-4-8-17(16)23-18/h1-9,11,20H/b13-9-
InChIKeyAQERFYGXJUIEPK-LCYFTJDESA-N
XLogP5.43
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.44
LogP ≤ 55.43
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

(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile
CID 6183247
(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-(2,3-dimethoxyphenyl)prop-2-enenitrile
CID 4260958
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
3-[3-[2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]indol-1-yl]propanamide
CID 2967332
1,3-benzothiazol-2-yl cyanomethanedithioate
CID 14937961
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 5222640
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-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 3522365
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 6305106

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-indol-3-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-indol-3-yl)prop-2-enenitrile (CID 1243315) is (Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-indol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-indol-3-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-indol-3-yl)prop-2-enenitrile is N#C/C(=C/c1c[nH]c2ccccc12)Sc1nc2ccccc2s1.
What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-indol-3-yl)prop-2-enenitrile?
The InChIKey is AQERFYGXJUIEPK-LCYFTJDESA-N. The full InChI is InChI=1S/C18H11N3S2/c19-10-13(9-12-11-20-15-6-2-1-5-14(12)15)22-18-21-16-7-3-4-8-17(16)23-18/h1-9,11,20H/b13-9-.
What are the key properties of (Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-indol-3-yl)prop-2-enenitrile?
(Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-indol-3-yl)prop-2-enenitrile has a molecular weight of 333.44 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-(1H-indol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 1243315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).