methyl 3-cyclopropyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazine-6-carboxylate

C18H18N2O5S — CID 651436

IUPACmethyl 3-cyclopropyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazine-6-carboxylate
SMILESCCOC(=O)c1ccc(/N=c2\sc(C(=O)OC)cc(=O)n2C2CC2)cc1
InChIInChI=1S/C18H18N2O5S/c1-3-25-16(22)11-4-6-12(7-5-11)19-18-20(13-8-9-13)15(21)10-14(26-18)17(23)24-2/h4-7,10,13H,3,8-9H2,1-2H3/b19-18-
InChIKeyPKGRPJGXPVLJTG-HNENSFHCSA-N
MW374.42 g/mol
LogP2.44
Rot. Bonds5

About methyl 3-cyclopropyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazine-6-carboxylate

methyl 3-cyclopropyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazine-6-carboxylate (PubChem CID 651436) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is methyl 3-cyclopropyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazine-6-carboxylate
PubChem CID651436
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Namemethyl 3-cyclopropyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazine-6-carboxylate
SMILESCCOC(=O)c1ccc(/N=c2\sc(C(=O)OC)cc(=O)n2C2CC2)cc1
InChIInChI=1S/C18H18N2O5S/c1-3-25-16(22)11-4-6-12(7-5-11)19-18-20(13-8-9-13)15(21)10-14(26-18)17(23)24-2/h4-7,10,13H,3,8-9H2,1-2H3/b19-18-
InChIKeyPKGRPJGXPVLJTG-HNENSFHCSA-N
XLogP2.44
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

p-(((Dimethylamino)methylene)amino)benzoic acid ethyl ester
CID 44414
Ethyl 4-{[(3-oxo-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazol-2-yl)acetyl]amino}benzoate
CID 3780273
methyl 4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135408406
(5-Oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(dimethylamino)benzoate
CID 2659427
4-[[2-[(6-methyl-4-oxo-1H-pyrimidin-2-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 135408405
(Z)-ethyl 4-((3-allyl-6-(methylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene)amino)benzoate
CID 660286
methyl (2Z)-2-{[4-(ethoxycarbonyl)phenyl]imino}-3-(3-morpholin-4-ylpropyl)-4-oxo-3,4-dihydro-2H-1,3-thiazine-6-carboxylate
CID 1518866
Ethyl 4-[(3-methyl-4-oxo-6-{[(2-phenylethyl)amino]carbonyl}-1,3-thiazinan-2-ylidene)amino]benzoate
CID 2936328
butyl 4-(5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamido)benzoate
CID 3240190
Ethyl 4-[[2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 3373842
Ethyl 4-[[2-(9-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylacetyl]amino]benzoate
CID 7259312
Butyl 4-{3,7-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidine-6-sulfonamido}benzoate
CID 15990050

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazine-6-carboxylate?
The IUPAC name of methyl 3-cyclopropyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazine-6-carboxylate (CID 651436) is methyl 3-cyclopropyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazine-6-carboxylate.
What is the SMILES notation for methyl 3-cyclopropyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazine-6-carboxylate?
The canonical SMILES for methyl 3-cyclopropyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazine-6-carboxylate is CCOC(=O)c1ccc(/N=c2\sc(C(=O)OC)cc(=O)n2C2CC2)cc1.
What is the InChIKey of methyl 3-cyclopropyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazine-6-carboxylate?
The InChIKey is PKGRPJGXPVLJTG-HNENSFHCSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-3-25-16(22)11-4-6-12(7-5-11)19-18-20(13-8-9-13)15(21)10-14(26-18)17(23)24-2/h4-7,10,13H,3,8-9H2,1-2H3/b19-18-.
What are the key properties of methyl 3-cyclopropyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazine-6-carboxylate?
methyl 3-cyclopropyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazine-6-carboxylate has a molecular weight of 374.42 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazine-6-carboxylate is sourced from PubChem (CID 651436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).