N-(2-chlorocyclohexa-1,3-dien-1-yl)-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine

C19H14Cl2N2OS — CID 155300420

IUPACN-(2-chlorocyclohexa-1,3-dien-1-yl)-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine
SMILESClC1=C(Nc2cc3scnc3cc2Oc2ccccc2Cl)CCC=C1
InChIInChI=1S/C19H14Cl2N2OS/c20-12-5-1-3-7-14(12)23-15-10-19-16(22-11-25-19)9-18(15)24-17-8-4-2-6-13(17)21/h1-2,4-6,8-11,23H,3,7H2
InChIKeyUNHOZDKSRJRJJR-UHFFFAOYSA-N
MW389.31 g/mol
LogP6.95
Rot. Bonds4

About N-(2-chlorocyclohexa-1,3-dien-1-yl)-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine

N-(2-chlorocyclohexa-1,3-dien-1-yl)-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine (PubChem CID 155300420) has the molecular formula C19H14Cl2N2OS and a molecular weight of 389.31 g/mol. Its IUPAC name is N-(2-chlorocyclohexa-1,3-dien-1-yl)-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-(2-chlorocyclohexa-1,3-dien-1-yl)-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine
PubChem CID155300420
Molecular FormulaC19H14Cl2N2OS
Molecular Weight389.31 g/mol
Exact Mass388.02
IUPAC NameN-(2-chlorocyclohexa-1,3-dien-1-yl)-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine
SMILESClC1=C(Nc2cc3scnc3cc2Oc2ccccc2Cl)CCC=C1
InChIInChI=1S/C19H14Cl2N2OS/c20-12-5-1-3-7-14(12)23-15-10-19-16(22-11-25-19)9-18(15)24-17-8-4-2-6-13(17)21/h1-2,4-6,8-11,23H,3,7H2
InChIKeyUNHOZDKSRJRJJR-UHFFFAOYSA-N
XLogP6.95
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.31
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorocyclohexa-1,3-dien-1-yl)-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine?
The IUPAC name of N-(2-chlorocyclohexa-1,3-dien-1-yl)-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine (CID 155300420) is N-(2-chlorocyclohexa-1,3-dien-1-yl)-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-(2-chlorocyclohexa-1,3-dien-1-yl)-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine?
The canonical SMILES for N-(2-chlorocyclohexa-1,3-dien-1-yl)-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine is ClC1=C(Nc2cc3scnc3cc2Oc2ccccc2Cl)CCC=C1.
What is the InChIKey of N-(2-chlorocyclohexa-1,3-dien-1-yl)-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine?
The InChIKey is UNHOZDKSRJRJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2OS/c20-12-5-1-3-7-14(12)23-15-10-19-16(22-11-25-19)9-18(15)24-17-8-4-2-6-13(17)21/h1-2,4-6,8-11,23H,3,7H2.
What are the key properties of N-(2-chlorocyclohexa-1,3-dien-1-yl)-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine?
N-(2-chlorocyclohexa-1,3-dien-1-yl)-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine has a molecular weight of 389.31 g/mol, XLogP of 6.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorocyclohexa-1,3-dien-1-yl)-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 155300420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).