(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-4-carboxamide

C18H14ClF2N5O2S2 — CID 168966893

IUPAC(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-4-carboxamide
SMILESCSc1cc(N2C(=O)NC[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2F)nc2scnc12
InChIInChI=1S/C18H14ClF2N5O2S2/c1-25(9-4-3-8(20)13(19)14(9)21)17(27)10-6-22-18(28)26(10)12-5-11(29-2)15-16(24-12)30-7-23-15/h3-5,7,10H,6H2,1-2H3,(H,22,28)/t10-/m0/s1
InChIKeySDCZPVOHLLPQHZ-JTQLQIEISA-N
MW469.93 g/mol
LogP3.91
Rot. Bonds4

About (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-4-carboxamide

(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-4-carboxamide (PubChem CID 168966893) has the molecular formula C18H14ClF2N5O2S2 and a molecular weight of 469.93 g/mol. Its IUPAC name is (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-4-carboxamide
PubChem CID168966893
Molecular FormulaC18H14ClF2N5O2S2
Molecular Weight469.93 g/mol
Exact Mass469.02
IUPAC Name(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-4-carboxamide
SMILESCSc1cc(N2C(=O)NC[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2F)nc2scnc12
InChIInChI=1S/C18H14ClF2N5O2S2/c1-25(9-4-3-8(20)13(19)14(9)21)17(27)10-6-22-18(28)26(10)12-5-11(29-2)15-16(24-12)30-7-23-15/h3-5,7,10H,6H2,1-2H3,(H,22,28)/t10-/m0/s1
InChIKeySDCZPVOHLLPQHZ-JTQLQIEISA-N
XLogP3.91
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-4-carboxamide (CID 168966893) is (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-4-carboxamide is CSc1cc(N2C(=O)NC[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2F)nc2scnc12.
What is the InChIKey of (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-4-carboxamide?
The InChIKey is SDCZPVOHLLPQHZ-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14ClF2N5O2S2/c1-25(9-4-3-8(20)13(19)14(9)21)17(27)10-6-22-18(28)26(10)12-5-11(29-2)15-16(24-12)30-7-23-15/h3-5,7,10H,6H2,1-2H3,(H,22,28)/t10-/m0/s1.
What are the key properties of (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-4-carboxamide?
(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-4-carboxamide has a molecular weight of 469.93 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-(7-methylsulfanyl-[1,3]thiazolo[5,4-b]pyridin-5-yl)-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 168966893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).