6-N-(6-chloroquinazolin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

C15H14ClN5S — CID 90446585

IUPAC6-N-(6-chloroquinazolin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESNc1nc2c(s1)CC(Nc1ncnc3ccc(Cl)cc13)CC2
InChIInChI=1S/C15H14ClN5S/c16-8-1-3-11-10(5-8)14(19-7-18-11)20-9-2-4-12-13(6-9)22-15(17)21-12/h1,3,5,7,9H,2,4,6H2,(H2,17,21)(H,18,19,20)
InChIKeyKYOMZVYQPRWQTF-UHFFFAOYSA-N
MW331.83 g/mol
LogP3.29
Rot. Bonds2

About 6-N-(6-chloroquinazolin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

6-N-(6-chloroquinazolin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (PubChem CID 90446585) has the molecular formula C15H14ClN5S and a molecular weight of 331.83 g/mol. Its IUPAC name is 6-N-(6-chloroquinazolin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name6-N-(6-chloroquinazolin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
PubChem CID90446585
Molecular FormulaC15H14ClN5S
Molecular Weight331.83 g/mol
Exact Mass331.07
IUPAC Name6-N-(6-chloroquinazolin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESNc1nc2c(s1)CC(Nc1ncnc3ccc(Cl)cc13)CC2
InChIInChI=1S/C15H14ClN5S/c16-8-1-3-11-10(5-8)14(19-7-18-11)20-9-2-4-12-13(6-9)22-15(17)21-12/h1,3,5,7,9H,2,4,6H2,(H2,17,21)(H,18,19,20)
InChIKeyKYOMZVYQPRWQTF-UHFFFAOYSA-N
XLogP3.29
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-N-(6-chloroquinazolin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 6-N-(6-chloroquinazolin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (CID 90446585) is 6-N-(6-chloroquinazolin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 6-N-(6-chloroquinazolin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 6-N-(6-chloroquinazolin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is Nc1nc2c(s1)CC(Nc1ncnc3ccc(Cl)cc13)CC2.
What is the InChIKey of 6-N-(6-chloroquinazolin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The InChIKey is KYOMZVYQPRWQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5S/c16-8-1-3-11-10(5-8)14(19-7-18-11)20-9-2-4-12-13(6-9)22-15(17)21-12/h1,3,5,7,9H,2,4,6H2,(H2,17,21)(H,18,19,20).
What are the key properties of 6-N-(6-chloroquinazolin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
6-N-(6-chloroquinazolin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine has a molecular weight of 331.83 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(6-chloroquinazolin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 90446585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).