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

C19H18ClFN4O3S2 — CID 166808188

IUPACN-(3-chloro-4-fluorophenyl)-3-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxothiazinane-5-carboxamide
SMILESCn1cnc(-c2ccc(C3CC(C(=O)Nc4ccc(F)c(Cl)c4)CS(=O)(=O)N3)s2)c1
InChIInChI=1S/C19H18ClFN4O3S2/c1-25-8-16(22-10-25)18-5-4-17(29-18)15-6-11(9-30(27,28)24-15)19(26)23-12-2-3-14(21)13(20)7-12/h2-5,7-8,10-11,15,24H,6,9H2,1H3,(H,23,26)
InChIKeyIXSKXXFYKGAEQX-UHFFFAOYSA-N
MW468.96 g/mol
LogP3.56
Rot. Bonds4

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

N-(3-chloro-4-fluorophenyl)-3-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxothiazinane-5-carboxamide (PubChem CID 166808188) has the molecular formula C19H18ClFN4O3S2 and a molecular weight of 468.96 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxothiazinane-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxothiazinane-5-carboxamide
PubChem CID166808188
Molecular FormulaC19H18ClFN4O3S2
Molecular Weight468.96 g/mol
Exact Mass468.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxothiazinane-5-carboxamide
SMILESCn1cnc(-c2ccc(C3CC(C(=O)Nc4ccc(F)c(Cl)c4)CS(=O)(=O)N3)s2)c1
InChIInChI=1S/C19H18ClFN4O3S2/c1-25-8-16(22-10-25)18-5-4-17(29-18)15-6-11(9-30(27,28)24-15)19(26)23-12-2-3-14(21)13(20)7-12/h2-5,7-8,10-11,15,24H,6,9H2,1H3,(H,23,26)
InChIKeyIXSKXXFYKGAEQX-UHFFFAOYSA-N
XLogP3.56
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxothiazinane-5-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxothiazinane-5-carboxamide (CID 166808188) is N-(3-chloro-4-fluorophenyl)-3-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxothiazinane-5-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxothiazinane-5-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxothiazinane-5-carboxamide is Cn1cnc(-c2ccc(C3CC(C(=O)Nc4ccc(F)c(Cl)c4)CS(=O)(=O)N3)s2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxothiazinane-5-carboxamide?
The InChIKey is IXSKXXFYKGAEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O3S2/c1-25-8-16(22-10-25)18-5-4-17(29-18)15-6-11(9-30(27,28)24-15)19(26)23-12-2-3-14(21)13(20)7-12/h2-5,7-8,10-11,15,24H,6,9H2,1H3,(H,23,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxothiazinane-5-carboxamide?
N-(3-chloro-4-fluorophenyl)-3-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxothiazinane-5-carboxamide has a molecular weight of 468.96 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxothiazinane-5-carboxamide is sourced from PubChem (CID 166808188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).