methyl 3-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]sulfanyl]propanoate;hydrochloride

C19H20ClN3O2S3 — CID 24765077

IUPACmethyl 3-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]sulfanyl]propanoate;hydrochloride
SMILESCOC(=O)CCSc1cnc(Nc2nc(C)cs2)c(Sc2ccccc2)c1.Cl
InChIInChI=1S/C19H19N3O2S3.ClH/c1-13-12-26-19(21-13)22-18-16(27-14-6-4-3-5-7-14)10-15(11-20-18)25-9-8-17(23)24-2;/h3-7,10-12H,8-9H2,1-2H3,(H,20,21,22);1H
InChIKeyNIDCYFCZNICBNT-UHFFFAOYSA-N
MW454.04 g/mol
LogP5.82
Rot. Bonds8

About methyl 3-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]sulfanyl]propanoate;hydrochloride

methyl 3-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]sulfanyl]propanoate;hydrochloride (PubChem CID 24765077) has the molecular formula C19H20ClN3O2S3 and a molecular weight of 454.04 g/mol. Its IUPAC name is methyl 3-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]sulfanyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]sulfanyl]propanoate;hydrochloride
PubChem CID24765077
Molecular FormulaC19H20ClN3O2S3
Molecular Weight454.04 g/mol
Exact Mass453.04
IUPAC Namemethyl 3-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]sulfanyl]propanoate;hydrochloride
SMILESCOC(=O)CCSc1cnc(Nc2nc(C)cs2)c(Sc2ccccc2)c1.Cl
InChIInChI=1S/C19H19N3O2S3.ClH/c1-13-12-26-19(21-13)22-18-16(27-14-6-4-3-5-7-14)10-15(11-20-18)25-9-8-17(23)24-2;/h3-7,10-12H,8-9H2,1-2H3,(H,20,21,22);1H
InChIKeyNIDCYFCZNICBNT-UHFFFAOYSA-N
XLogP5.82
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.04
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]sulfanyl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]sulfanyl]propanoate;hydrochloride (CID 24765077) is methyl 3-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]sulfanyl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]sulfanyl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]sulfanyl]propanoate;hydrochloride is COC(=O)CCSc1cnc(Nc2nc(C)cs2)c(Sc2ccccc2)c1.Cl.
What is the InChIKey of methyl 3-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]sulfanyl]propanoate;hydrochloride?
The InChIKey is NIDCYFCZNICBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S3.ClH/c1-13-12-26-19(21-13)22-18-16(27-14-6-4-3-5-7-14)10-15(11-20-18)25-9-8-17(23)24-2;/h3-7,10-12H,8-9H2,1-2H3,(H,20,21,22);1H.
What are the key properties of methyl 3-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]sulfanyl]propanoate;hydrochloride?
methyl 3-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]sulfanyl]propanoate;hydrochloride has a molecular weight of 454.04 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-[(4-methyl-1,3-thiazol-2-yl)amino]-5-phenylsulfanyl-3-pyridinyl]sulfanyl]propanoate;hydrochloride is sourced from PubChem (CID 24765077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).