2-imino-5-(6-methyl-1,3-benzothiazol-2-yl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine

C17H13N7S — CID 71653848

IUPAC2-imino-5-(6-methyl-1,3-benzothiazol-2-yl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine
SMILES[H]/N=c1/c2c(N)n(-c3nc4ccc(C)cc4s3)nc2nc2ccccn12
InChIInChI=1S/C17H13N7S/c1-9-5-6-10-11(8-9)25-17(20-10)24-15(19)13-14(18)23-7-3-2-4-12(23)21-16(13)22-24/h2-8,18H,19H2,1H3/b18-14-
InChIKeyVXWSTXNOJZYXOU-JXAWBTAJSA-N
MW347.41 g/mol
LogP2.65
Rot. Bonds1

About 2-imino-5-(6-methyl-1,3-benzothiazol-2-yl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine

2-imino-5-(6-methyl-1,3-benzothiazol-2-yl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine (PubChem CID 71653848) has the molecular formula C17H13N7S and a molecular weight of 347.41 g/mol. Its IUPAC name is 2-imino-5-(6-methyl-1,3-benzothiazol-2-yl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine.

Molecular Properties

Compound Name2-imino-5-(6-methyl-1,3-benzothiazol-2-yl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine
PubChem CID71653848
Molecular FormulaC17H13N7S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Name2-imino-5-(6-methyl-1,3-benzothiazol-2-yl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine
SMILES[H]/N=c1/c2c(N)n(-c3nc4ccc(C)cc4s3)nc2nc2ccccn12
InChIInChI=1S/C17H13N7S/c1-9-5-6-10-11(8-9)25-17(20-10)24-15(19)13-14(18)23-7-3-2-4-12(23)21-16(13)22-24/h2-8,18H,19H2,1H3/b18-14-
InChIKeyVXWSTXNOJZYXOU-JXAWBTAJSA-N
XLogP2.65
TPSA97.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-imino-5-(6-methyl-1,3-benzothiazol-2-yl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine?
The IUPAC name of 2-imino-5-(6-methyl-1,3-benzothiazol-2-yl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine (CID 71653848) is 2-imino-5-(6-methyl-1,3-benzothiazol-2-yl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine.
What is the SMILES notation for 2-imino-5-(6-methyl-1,3-benzothiazol-2-yl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine?
The canonical SMILES for 2-imino-5-(6-methyl-1,3-benzothiazol-2-yl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine is [H]/N=c1/c2c(N)n(-c3nc4ccc(C)cc4s3)nc2nc2ccccn12.
What is the InChIKey of 2-imino-5-(6-methyl-1,3-benzothiazol-2-yl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine?
The InChIKey is VXWSTXNOJZYXOU-JXAWBTAJSA-N. The full InChI is InChI=1S/C17H13N7S/c1-9-5-6-10-11(8-9)25-17(20-10)24-15(19)13-14(18)23-7-3-2-4-12(23)21-16(13)22-24/h2-8,18H,19H2,1H3/b18-14-.
What are the key properties of 2-imino-5-(6-methyl-1,3-benzothiazol-2-yl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine?
2-imino-5-(6-methyl-1,3-benzothiazol-2-yl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine has a molecular weight of 347.41 g/mol, XLogP of 2.65, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-5-(6-methyl-1,3-benzothiazol-2-yl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3,6,8,10,12-pentaen-4-amine is sourced from PubChem (CID 71653848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).