N-chloro-N-[3-(2-chlorophenyl)sulfanyl-5-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine

C22H18Cl2N4S3 — CID 88901528

IUPACN-chloro-N-[3-(2-chlorophenyl)sulfanyl-5-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(N(Cl)c2ncc(SC(C)c3ccccn3)cc2Sc2ccccc2Cl)n1
InChIInChI=1S/C22H18Cl2N4S3/c1-14-13-29-22(27-14)28(24)21-20(31-19-9-4-3-7-17(19)23)11-16(12-26-21)30-15(2)18-8-5-6-10-25-18/h3-13,15H,1-2H3
InChIKeyHHSBYANUJFMWOW-UHFFFAOYSA-N
MW505.52 g/mol
LogP8.19
Rot. Bonds7

About N-chloro-N-[3-(2-chlorophenyl)sulfanyl-5-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine

N-chloro-N-[3-(2-chlorophenyl)sulfanyl-5-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 88901528) has the molecular formula C22H18Cl2N4S3 and a molecular weight of 505.52 g/mol. Its IUPAC name is N-chloro-N-[3-(2-chlorophenyl)sulfanyl-5-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-chloro-N-[3-(2-chlorophenyl)sulfanyl-5-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine
PubChem CID88901528
Molecular FormulaC22H18Cl2N4S3
Molecular Weight505.52 g/mol
Exact Mass504.01
IUPAC NameN-chloro-N-[3-(2-chlorophenyl)sulfanyl-5-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(N(Cl)c2ncc(SC(C)c3ccccn3)cc2Sc2ccccc2Cl)n1
InChIInChI=1S/C22H18Cl2N4S3/c1-14-13-29-22(27-14)28(24)21-20(31-19-9-4-3-7-17(19)23)11-16(12-26-21)30-15(2)18-8-5-6-10-25-18/h3-13,15H,1-2H3
InChIKeyHHSBYANUJFMWOW-UHFFFAOYSA-N
XLogP8.19
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-chloro-N-[3-(2-chlorophenyl)sulfanyl-5-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-chloro-N-[3-(2-chlorophenyl)sulfanyl-5-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine (CID 88901528) is N-chloro-N-[3-(2-chlorophenyl)sulfanyl-5-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-chloro-N-[3-(2-chlorophenyl)sulfanyl-5-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-chloro-N-[3-(2-chlorophenyl)sulfanyl-5-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine is Cc1csc(N(Cl)c2ncc(SC(C)c3ccccn3)cc2Sc2ccccc2Cl)n1.
What is the InChIKey of N-chloro-N-[3-(2-chlorophenyl)sulfanyl-5-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is HHSBYANUJFMWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4S3/c1-14-13-29-22(27-14)28(24)21-20(31-19-9-4-3-7-17(19)23)11-16(12-26-21)30-15(2)18-8-5-6-10-25-18/h3-13,15H,1-2H3.
What are the key properties of N-chloro-N-[3-(2-chlorophenyl)sulfanyl-5-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine?
N-chloro-N-[3-(2-chlorophenyl)sulfanyl-5-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 505.52 g/mol, XLogP of 8.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-N-[3-(2-chlorophenyl)sulfanyl-5-(1-pyridin-2-ylethylsulfanyl)-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 88901528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).