N-[(2Z,4Z)-3-chlorohexa-2,4-dien-2-yl]-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine

C19H16Cl2N2OS — CID 155300419

IUPACN-[(2Z,4Z)-3-chlorohexa-2,4-dien-2-yl]-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine
SMILESC/C=C\C(Cl)=C(/C)Nc1cc2scnc2cc1Oc1ccccc1Cl
InChIInChI=1S/C19H16Cl2N2OS/c1-3-6-13(20)12(2)23-15-10-19-16(22-11-25-19)9-18(15)24-17-8-5-4-7-14(17)21/h3-11,23H,1-2H3/b6-3-,13-12-
InChIKeyXDODTTQYTAPUMB-SPUVLZJKSA-N
MW391.32 g/mol
LogP7.20
Rot. Bonds5

About N-[(2Z,4Z)-3-chlorohexa-2,4-dien-2-yl]-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine

N-[(2Z,4Z)-3-chlorohexa-2,4-dien-2-yl]-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine (PubChem CID 155300419) has the molecular formula C19H16Cl2N2OS and a molecular weight of 391.32 g/mol. Its IUPAC name is N-[(2Z,4Z)-3-chlorohexa-2,4-dien-2-yl]-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[(2Z,4Z)-3-chlorohexa-2,4-dien-2-yl]-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine
PubChem CID155300419
Molecular FormulaC19H16Cl2N2OS
Molecular Weight391.32 g/mol
Exact Mass390.04
IUPAC NameN-[(2Z,4Z)-3-chlorohexa-2,4-dien-2-yl]-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine
SMILESC/C=C\C(Cl)=C(/C)Nc1cc2scnc2cc1Oc1ccccc1Cl
InChIInChI=1S/C19H16Cl2N2OS/c1-3-6-13(20)12(2)23-15-10-19-16(22-11-25-19)9-18(15)24-17-8-5-4-7-14(17)21/h3-11,23H,1-2H3/b6-3-,13-12-
InChIKeyXDODTTQYTAPUMB-SPUVLZJKSA-N
XLogP7.20
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.32
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4Z)-3-chlorohexa-2,4-dien-2-yl]-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine?
The IUPAC name of N-[(2Z,4Z)-3-chlorohexa-2,4-dien-2-yl]-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine (CID 155300419) is N-[(2Z,4Z)-3-chlorohexa-2,4-dien-2-yl]-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[(2Z,4Z)-3-chlorohexa-2,4-dien-2-yl]-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[(2Z,4Z)-3-chlorohexa-2,4-dien-2-yl]-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine is C/C=C\C(Cl)=C(/C)Nc1cc2scnc2cc1Oc1ccccc1Cl.
What is the InChIKey of N-[(2Z,4Z)-3-chlorohexa-2,4-dien-2-yl]-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine?
The InChIKey is XDODTTQYTAPUMB-SPUVLZJKSA-N. The full InChI is InChI=1S/C19H16Cl2N2OS/c1-3-6-13(20)12(2)23-15-10-19-16(22-11-25-19)9-18(15)24-17-8-5-4-7-14(17)21/h3-11,23H,1-2H3/b6-3-,13-12-.
What are the key properties of N-[(2Z,4Z)-3-chlorohexa-2,4-dien-2-yl]-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine?
N-[(2Z,4Z)-3-chlorohexa-2,4-dien-2-yl]-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine has a molecular weight of 391.32 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4Z)-3-chlorohexa-2,4-dien-2-yl]-5-(2-chlorophenoxy)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 155300419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).