(2R)-N-(3-chloro-4-fluorophenyl)-2-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

C19H18ClFN4O3S2 — CID 155421626

IUPAC(2R)-N-(3-chloro-4-fluorophenyl)-2-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESCn1cnc(-c2ccc([C@H]3CN(C(=O)Nc4ccc(F)c(Cl)c4)CCS3(=O)=O)s2)c1
InChIInChI=1S/C19H18ClFN4O3S2/c1-24-9-15(22-11-24)16-4-5-17(29-16)18-10-25(6-7-30(18,27)28)19(26)23-12-2-3-14(21)13(20)8-12/h2-5,8-9,11,18H,6-7,10H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyMKJLBJAPSVFJNE-GOSISDBHSA-N
MW468.96 g/mol
LogP3.94
Rot. Bonds3

About (2R)-N-(3-chloro-4-fluorophenyl)-2-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

(2R)-N-(3-chloro-4-fluorophenyl)-2-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 155421626) has the molecular formula C19H18ClFN4O3S2 and a molecular weight of 468.96 g/mol. Its IUPAC name is (2R)-N-(3-chloro-4-fluorophenyl)-2-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound Name(2R)-N-(3-chloro-4-fluorophenyl)-2-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
PubChem CID155421626
Molecular FormulaC19H18ClFN4O3S2
Molecular Weight468.96 g/mol
Exact Mass468.05
IUPAC Name(2R)-N-(3-chloro-4-fluorophenyl)-2-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESCn1cnc(-c2ccc([C@H]3CN(C(=O)Nc4ccc(F)c(Cl)c4)CCS3(=O)=O)s2)c1
InChIInChI=1S/C19H18ClFN4O3S2/c1-24-9-15(22-11-24)16-4-5-17(29-16)18-10-25(6-7-30(18,27)28)19(26)23-12-2-3-14(21)13(20)8-12/h2-5,8-9,11,18H,6-7,10H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyMKJLBJAPSVFJNE-GOSISDBHSA-N
XLogP3.94
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-4-fluorophenyl)-2-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The IUPAC name of (2R)-N-(3-chloro-4-fluorophenyl)-2-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 155421626) is (2R)-N-(3-chloro-4-fluorophenyl)-2-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for (2R)-N-(3-chloro-4-fluorophenyl)-2-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The canonical SMILES for (2R)-N-(3-chloro-4-fluorophenyl)-2-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is Cn1cnc(-c2ccc([C@H]3CN(C(=O)Nc4ccc(F)c(Cl)c4)CCS3(=O)=O)s2)c1.
What is the InChIKey of (2R)-N-(3-chloro-4-fluorophenyl)-2-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The InChIKey is MKJLBJAPSVFJNE-GOSISDBHSA-N. The full InChI is InChI=1S/C19H18ClFN4O3S2/c1-24-9-15(22-11-24)16-4-5-17(29-16)18-10-25(6-7-30(18,27)28)19(26)23-12-2-3-14(21)13(20)8-12/h2-5,8-9,11,18H,6-7,10H2,1H3,(H,23,26)/t18-/m1/s1.
What are the key properties of (2R)-N-(3-chloro-4-fluorophenyl)-2-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
(2R)-N-(3-chloro-4-fluorophenyl)-2-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 468.96 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chloro-4-fluorophenyl)-2-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 155421626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).