[3-chloro-5-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-1,2-thiazol-4-yl]methanamine

C17H14Cl2N2S2 — CID 170875566

IUPAC[3-chloro-5-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-1,2-thiazol-4-yl]methanamine
SMILESNCc1c(Cl)nsc1-c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H14Cl2N2S2/c18-13-5-7-14(8-6-13)22-10-11-1-3-12(4-2-11)16-15(9-20)17(19)21-23-16/h1-8H,9-10,20H2
InChIKeyPJMBFBDTJKGWMK-UHFFFAOYSA-N
MW381.35 g/mol
LogP5.87
Rot. Bonds5

About [3-chloro-5-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-1,2-thiazol-4-yl]methanamine

[3-chloro-5-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-1,2-thiazol-4-yl]methanamine (PubChem CID 170875566) has the molecular formula C17H14Cl2N2S2 and a molecular weight of 381.35 g/mol. Its IUPAC name is [3-chloro-5-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-1,2-thiazol-4-yl]methanamine.

Molecular Properties

Compound Name[3-chloro-5-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-1,2-thiazol-4-yl]methanamine
PubChem CID170875566
Molecular FormulaC17H14Cl2N2S2
Molecular Weight381.35 g/mol
Exact Mass380.00
IUPAC Name[3-chloro-5-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-1,2-thiazol-4-yl]methanamine
SMILESNCc1c(Cl)nsc1-c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H14Cl2N2S2/c18-13-5-7-14(8-6-13)22-10-11-1-3-12(4-2-11)16-15(9-20)17(19)21-23-16/h1-8H,9-10,20H2
InChIKeyPJMBFBDTJKGWMK-UHFFFAOYSA-N
XLogP5.87
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.35
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-1,2-thiazol-4-yl]methanamine?
The IUPAC name of [3-chloro-5-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-1,2-thiazol-4-yl]methanamine (CID 170875566) is [3-chloro-5-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-1,2-thiazol-4-yl]methanamine.
What is the SMILES notation for [3-chloro-5-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-1,2-thiazol-4-yl]methanamine?
The canonical SMILES for [3-chloro-5-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-1,2-thiazol-4-yl]methanamine is NCc1c(Cl)nsc1-c1ccc(CSc2ccc(Cl)cc2)cc1.
What is the InChIKey of [3-chloro-5-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-1,2-thiazol-4-yl]methanamine?
The InChIKey is PJMBFBDTJKGWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2S2/c18-13-5-7-14(8-6-13)22-10-11-1-3-12(4-2-11)16-15(9-20)17(19)21-23-16/h1-8H,9-10,20H2.
What are the key properties of [3-chloro-5-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-1,2-thiazol-4-yl]methanamine?
[3-chloro-5-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-1,2-thiazol-4-yl]methanamine has a molecular weight of 381.35 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-1,2-thiazol-4-yl]methanamine is sourced from PubChem (CID 170875566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).