[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-(N-methylanilino)methanethiol

C16H13ClFN3S2 — CID 123156859

IUPAC[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-(N-methylanilino)methanethiol
SMILESCN(c1ccccc1)C(S)c1sc(-c2cncc(F)c2)nc1Cl
InChIInChI=1S/C16H13ClFN3S2/c1-21(12-5-3-2-4-6-12)16(22)13-14(17)20-15(23-13)10-7-11(18)9-19-8-10/h2-9,16,22H,1H3
InChIKeyXEUSECZCKJWGFQ-UHFFFAOYSA-N
MW365.89 g/mol
LogP5.06
Rot. Bonds4

About [4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-(N-methylanilino)methanethiol

[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-(N-methylanilino)methanethiol (PubChem CID 123156859) has the molecular formula C16H13ClFN3S2 and a molecular weight of 365.89 g/mol. Its IUPAC name is [4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-(N-methylanilino)methanethiol.

Molecular Properties

Compound Name[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-(N-methylanilino)methanethiol
PubChem CID123156859
Molecular FormulaC16H13ClFN3S2
Molecular Weight365.89 g/mol
Exact Mass365.02
IUPAC Name[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-(N-methylanilino)methanethiol
SMILESCN(c1ccccc1)C(S)c1sc(-c2cncc(F)c2)nc1Cl
InChIInChI=1S/C16H13ClFN3S2/c1-21(12-5-3-2-4-6-12)16(22)13-14(17)20-15(23-13)10-7-11(18)9-19-8-10/h2-9,16,22H,1H3
InChIKeyXEUSECZCKJWGFQ-UHFFFAOYSA-N
XLogP5.06
TPSA29.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.89
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-5-ethyl-2-methylheptan-3-one
CID 90704450
N-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methyl-3-methylsulfonylpropanamide
CID 59580718
4-bromo-2-(5-fluoro-3-pyridinyl)-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazole
CID 159010576
N-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N,2-dimethyl-3-methylsulfonylpropanamide
CID 59580761
2-(5-fluoro-3-pyridinyl)-4-iodo-5-methyl-1,3-thiazole
CID 118944509
4-ethyl-2-(5-fluoro-3-pyridinyl)-5-methylsulfanyl-1,3-thiazole
CID 123457778
2-(5-fluoro-3-pyridinyl)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 58236205
2-(5-fluoro-3-pyridinyl)-5-pyridin-2-yl-1,3-thiazole
CID 141335378
N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-N,2-dimethyl-3-sulfanylpropanamide
CID 126635494
4-chloro-2-(5-fluoro-3-pyridinyl)aniline
CID 81275393
propan-2-yl N-[2-(5-fluoro-3-pyridinyl)-4-iodo-1,3-thiazol-5-yl]-N-methylcarbamate
CID 118944690
4-chloro-5-methyl-2-(5-methylsulfanyl-3-pyridinyl)-1,3-thiazole
CID 118944877

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-(N-methylanilino)methanethiol?
The IUPAC name of [4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-(N-methylanilino)methanethiol (CID 123156859) is [4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-(N-methylanilino)methanethiol.
What is the SMILES notation for [4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-(N-methylanilino)methanethiol?
The canonical SMILES for [4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-(N-methylanilino)methanethiol is CN(c1ccccc1)C(S)c1sc(-c2cncc(F)c2)nc1Cl.
What is the InChIKey of [4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-(N-methylanilino)methanethiol?
The InChIKey is XEUSECZCKJWGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3S2/c1-21(12-5-3-2-4-6-12)16(22)13-14(17)20-15(23-13)10-7-11(18)9-19-8-10/h2-9,16,22H,1H3.
What are the key properties of [4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-(N-methylanilino)methanethiol?
[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-(N-methylanilino)methanethiol has a molecular weight of 365.89 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-(N-methylanilino)methanethiol is sourced from PubChem (CID 123156859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).