N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methoxy-1,3-benzothiazol-2-amine

C23H19N3OS3 — CID 43968968

IUPACN-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methoxy-1,3-benzothiazol-2-amine
SMILESCOc1ccc2sc(Nc3sc4c(c3-c3nc5ccccc5s3)CCCC4)nc2c1
InChIInChI=1S/C23H19N3OS3/c1-27-13-10-11-19-16(12-13)25-23(30-19)26-22-20(14-6-2-4-8-17(14)28-22)21-24-15-7-3-5-9-18(15)29-21/h3,5,7,9-12H,2,4,6,8H2,1H3,(H,25,26)
InChIKeySIHHKCCFSWLZET-UHFFFAOYSA-N
MW449.63 g/mol
LogP7.27
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methoxy-1,3-benzothiazol-2-amine

N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methoxy-1,3-benzothiazol-2-amine (PubChem CID 43968968) has the molecular formula C23H19N3OS3 and a molecular weight of 449.63 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methoxy-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methoxy-1,3-benzothiazol-2-amine
PubChem CID43968968
Molecular FormulaC23H19N3OS3
Molecular Weight449.63 g/mol
Exact Mass449.07
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methoxy-1,3-benzothiazol-2-amine
SMILESCOc1ccc2sc(Nc3sc4c(c3-c3nc5ccccc5s3)CCCC4)nc2c1
InChIInChI=1S/C23H19N3OS3/c1-27-13-10-11-19-16(12-13)25-23(30-19)26-22-20(14-6-2-4-8-17(14)28-22)21-24-15-7-3-5-9-18(15)29-21/h3,5,7,9-12H,2,4,6,8H2,1H3,(H,25,26)
InChIKeySIHHKCCFSWLZET-UHFFFAOYSA-N
XLogP7.27
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.63
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-6-methoxy-1,3-benzothiazol-2-amine
CID 43968512
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-methoxy-1,3-benzothiazol-2-amine
CID 43968520
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dimethoxybenzamide
CID 16848729
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086431
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043198
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,4-dimethylbenzamide
CID 4306824
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-ethoxybenzamide
CID 3575425
N-[(6R)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-fluoro-1,3-benzothiazol-2-amine
CID 41043803
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-pentoxybenzamide
CID 4205184
N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-4-pentoxybenzamide
CID 4122292
1-[3-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
CID 43968600
5-methoxy-N-(3-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 7489943

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methoxy-1,3-benzothiazol-2-amine?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methoxy-1,3-benzothiazol-2-amine (CID 43968968) is N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methoxy-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methoxy-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methoxy-1,3-benzothiazol-2-amine is COc1ccc2sc(Nc3sc4c(c3-c3nc5ccccc5s3)CCCC4)nc2c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methoxy-1,3-benzothiazol-2-amine?
The InChIKey is SIHHKCCFSWLZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3OS3/c1-27-13-10-11-19-16(12-13)25-23(30-19)26-22-20(14-6-2-4-8-17(14)28-22)21-24-15-7-3-5-9-18(15)29-21/h3,5,7,9-12H,2,4,6,8H2,1H3,(H,25,26).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methoxy-1,3-benzothiazol-2-amine?
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methoxy-1,3-benzothiazol-2-amine has a molecular weight of 449.63 g/mol, XLogP of 7.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methoxy-1,3-benzothiazol-2-amine is sourced from PubChem (CID 43968968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).