4-amino-5-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1,3-thiazole-2-thione

C17H13N3OS3 — CID 4640407

IUPAC4-amino-5-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1,3-thiazole-2-thione
SMILESCOc1ccc(-n2c(N)c(-c3nc4ccccc4s3)sc2=S)cc1
InChIInChI=1S/C17H13N3OS3/c1-21-11-8-6-10(7-9-11)20-15(18)14(24-17(20)22)16-19-12-4-2-3-5-13(12)23-16/h2-9H,18H2,1H3
InChIKeyLDSUNYVDXPXJKF-UHFFFAOYSA-N
MW371.51 g/mol
LogP5.14
Rot. Bonds3

About 4-amino-5-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1,3-thiazole-2-thione

4-amino-5-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1,3-thiazole-2-thione (PubChem CID 4640407) has the molecular formula C17H13N3OS3 and a molecular weight of 371.51 g/mol. Its IUPAC name is 4-amino-5-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-amino-5-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1,3-thiazole-2-thione
PubChem CID4640407
Molecular FormulaC17H13N3OS3
Molecular Weight371.51 g/mol
Exact Mass371.02
IUPAC Name4-amino-5-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1,3-thiazole-2-thione
SMILESCOc1ccc(-n2c(N)c(-c3nc4ccccc4s3)sc2=S)cc1
InChIInChI=1S/C17H13N3OS3/c1-21-11-8-6-10(7-9-11)20-15(18)14(24-17(20)22)16-19-12-4-2-3-5-13(12)23-16/h2-9H,18H2,1H3
InChIKeyLDSUNYVDXPXJKF-UHFFFAOYSA-N
XLogP5.14
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.51
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1,3-thiazole-2-thione?
The IUPAC name of 4-amino-5-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1,3-thiazole-2-thione (CID 4640407) is 4-amino-5-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1,3-thiazole-2-thione.
What is the SMILES notation for 4-amino-5-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1,3-thiazole-2-thione?
The canonical SMILES for 4-amino-5-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1,3-thiazole-2-thione is COc1ccc(-n2c(N)c(-c3nc4ccccc4s3)sc2=S)cc1.
What is the InChIKey of 4-amino-5-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1,3-thiazole-2-thione?
The InChIKey is LDSUNYVDXPXJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3OS3/c1-21-11-8-6-10(7-9-11)20-15(18)14(24-17(20)22)16-19-12-4-2-3-5-13(12)23-16/h2-9H,18H2,1H3.
What are the key properties of 4-amino-5-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1,3-thiazole-2-thione?
4-amino-5-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1,3-thiazole-2-thione has a molecular weight of 371.51 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1,3-thiazole-2-thione is sourced from PubChem (CID 4640407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).