5-[4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile

C21H15N3O3S3 — CID 66563397

IUPAC5-[4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile
SMILESCc1nc2ccc(S(=O)(=O)N3CCOc4ccc(-c5ccc(C#N)s5)cc43)cc2s1
InChIInChI=1S/C21H15N3O3S3/c1-13-23-17-5-4-16(11-21(17)28-13)30(25,26)24-8-9-27-19-6-2-14(10-18(19)24)20-7-3-15(12-22)29-20/h2-7,10-11H,8-9H2,1H3
InChIKeyGIAUXNPTTTUINJ-UHFFFAOYSA-N
MW453.57 g/mol
LogP4.79
Rot. Bonds3

About 5-[4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile

5-[4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile (PubChem CID 66563397) has the molecular formula C21H15N3O3S3 and a molecular weight of 453.57 g/mol. Its IUPAC name is 5-[4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile
PubChem CID66563397
Molecular FormulaC21H15N3O3S3
Molecular Weight453.57 g/mol
Exact Mass453.03
IUPAC Name5-[4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile
SMILESCc1nc2ccc(S(=O)(=O)N3CCOc4ccc(-c5ccc(C#N)s5)cc43)cc2s1
InChIInChI=1S/C21H15N3O3S3/c1-13-23-17-5-4-16(11-21(17)28-13)30(25,26)24-8-9-27-19-6-2-14(10-18(19)24)20-7-3-15(12-22)29-20/h2-7,10-11H,8-9H2,1H3
InChIKeyGIAUXNPTTTUINJ-UHFFFAOYSA-N
XLogP4.79
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile?
The IUPAC name of 5-[4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile (CID 66563397) is 5-[4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile is Cc1nc2ccc(S(=O)(=O)N3CCOc4ccc(-c5ccc(C#N)s5)cc43)cc2s1.
What is the InChIKey of 5-[4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile?
The InChIKey is GIAUXNPTTTUINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3S3/c1-13-23-17-5-4-16(11-21(17)28-13)30(25,26)24-8-9-27-19-6-2-14(10-18(19)24)20-7-3-15(12-22)29-20/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 5-[4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile?
5-[4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile has a molecular weight of 453.57 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 66563397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).