5-amino-4-(1,3-benzothiazol-2-yl)-2-phenylthiophene-3-carbonitrile

C18H11N3S2 — CID 171984076

IUPAC5-amino-4-(1,3-benzothiazol-2-yl)-2-phenylthiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)sc(N)c1-c1nc2ccccc2s1
InChIInChI=1S/C18H11N3S2/c19-10-12-15(18-21-13-8-4-5-9-14(13)22-18)17(20)23-16(12)11-6-2-1-3-7-11/h1-9H,20H2
InChIKeyRGDGDXSQRCRRPN-UHFFFAOYSA-N
MW333.44 g/mol
LogP5.15
Rot. Bonds2

About 5-amino-4-(1,3-benzothiazol-2-yl)-2-phenylthiophene-3-carbonitrile

5-amino-4-(1,3-benzothiazol-2-yl)-2-phenylthiophene-3-carbonitrile (PubChem CID 171984076) has the molecular formula C18H11N3S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 5-amino-4-(1,3-benzothiazol-2-yl)-2-phenylthiophene-3-carbonitrile.

Molecular Properties

Compound Name5-amino-4-(1,3-benzothiazol-2-yl)-2-phenylthiophene-3-carbonitrile
PubChem CID171984076
Molecular FormulaC18H11N3S2
Molecular Weight333.44 g/mol
Exact Mass333.04
IUPAC Name5-amino-4-(1,3-benzothiazol-2-yl)-2-phenylthiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)sc(N)c1-c1nc2ccccc2s1
InChIInChI=1S/C18H11N3S2/c19-10-12-15(18-21-13-8-4-5-9-14(13)22-18)17(20)23-16(12)11-6-2-1-3-7-11/h1-9H,20H2
InChIKeyRGDGDXSQRCRRPN-UHFFFAOYSA-N
XLogP5.15
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.44
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
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CID 2735376
2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-phenyl-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile
CID 170995331
6-amino-5-(1,3-benzothiazol-2-yl)-4-thiophen-2-ylpyridine-3-carbonitrile
CID 54768671
4-[4-[4-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163930722
1-amino-2-(1,3-benzothiazol-2-yl)-3-(1,4-diphenylpyrazol-3-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3929429
4-[4-(1,3-benzothiazol-2-yl)-5-hydroxy-2-phenylphenyl]benzonitrile
CID 177464380
4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen
CID 145349668
2-[4-(1,3-benzothiazol-2-yl)phenyl]acetonitrile
CID 14762304
4-[2-[4-(1,3-benzothiazol-2-yl)phenyl]-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]benzonitrile
CID 101255029
2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300
4-amino-5-(1,3-benzothiazol-2-yl)-3-phenyl-1,3-thiazole-2-thione
CID 888950

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(1,3-benzothiazol-2-yl)-2-phenylthiophene-3-carbonitrile?
The IUPAC name of 5-amino-4-(1,3-benzothiazol-2-yl)-2-phenylthiophene-3-carbonitrile (CID 171984076) is 5-amino-4-(1,3-benzothiazol-2-yl)-2-phenylthiophene-3-carbonitrile.
What is the SMILES notation for 5-amino-4-(1,3-benzothiazol-2-yl)-2-phenylthiophene-3-carbonitrile?
The canonical SMILES for 5-amino-4-(1,3-benzothiazol-2-yl)-2-phenylthiophene-3-carbonitrile is N#Cc1c(-c2ccccc2)sc(N)c1-c1nc2ccccc2s1.
What is the InChIKey of 5-amino-4-(1,3-benzothiazol-2-yl)-2-phenylthiophene-3-carbonitrile?
The InChIKey is RGDGDXSQRCRRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3S2/c19-10-12-15(18-21-13-8-4-5-9-14(13)22-18)17(20)23-16(12)11-6-2-1-3-7-11/h1-9H,20H2.
What are the key properties of 5-amino-4-(1,3-benzothiazol-2-yl)-2-phenylthiophene-3-carbonitrile?
5-amino-4-(1,3-benzothiazol-2-yl)-2-phenylthiophene-3-carbonitrile has a molecular weight of 333.44 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(1,3-benzothiazol-2-yl)-2-phenylthiophene-3-carbonitrile is sourced from PubChem (CID 171984076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).