(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

C18H18ClFN6O3S2 — CID 135317244

IUPAC(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2ncc(-c3cn(C)cn3)s2)NS1(=O)=O
InChIInChI=1S/C18H18ClFN6O3S2/c1-25-8-14(22-9-25)16-7-21-18(30-16)13-6-15(26(2)31(28,29)24-13)17(27)23-10-3-4-12(20)11(19)5-10/h3-5,7-9,13,15,24H,6H2,1-2H3,(H,23,27)/t13-,15+/m1/s1
InChIKeyXVKTYEAUJPZPDZ-HIFRSBDPSA-N
MW484.97 g/mol
LogP2.55
Rot. Bonds4

About (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135317244) has the molecular formula C18H18ClFN6O3S2 and a molecular weight of 484.97 g/mol. Its IUPAC name is (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
PubChem CID135317244
Molecular FormulaC18H18ClFN6O3S2
Molecular Weight484.97 g/mol
Exact Mass484.06
IUPAC Name(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2ncc(-c3cn(C)cn3)s2)NS1(=O)=O
InChIInChI=1S/C18H18ClFN6O3S2/c1-25-8-14(22-9-25)16-7-21-18(30-16)13-6-15(26(2)31(28,29)24-13)17(27)23-10-3-4-12(20)11(19)5-10/h3-5,7-9,13,15,24H,6H2,1-2H3,(H,23,27)/t13-,15+/m1/s1
InChIKeyXVKTYEAUJPZPDZ-HIFRSBDPSA-N
XLogP2.55
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.97
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 135317244) is (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is CN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2ncc(-c3cn(C)cn3)s2)NS1(=O)=O.
What is the InChIKey of (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is XVKTYEAUJPZPDZ-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H18ClFN6O3S2/c1-25-8-14(22-9-25)16-7-21-18(30-16)13-6-15(26(2)31(28,29)24-13)17(27)23-10-3-4-12(20)11(19)5-10/h3-5,7-9,13,15,24H,6H2,1-2H3,(H,23,27)/t13-,15+/m1/s1.
What are the key properties of (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 484.97 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)-1,3-thiazol-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135317244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).