1-chloro-3-fluorobenzene;2-[4-methoxycarbonyl-6-(sulfinoamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole

C18H18ClFN4O4S2 — CID 144966093

IUPAC1-chloro-3-fluorobenzene;2-[4-methoxycarbonyl-6-(sulfinoamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole
SMILESCOC(=O)C1=C2CC(NS(=O)O)CN2C(c2nccs2)=NC1.Fc1cccc(Cl)c1
InChIInChI=1S/C12H14N4O4S2.C6H4ClF/c1-20-12(17)8-5-14-10(11-13-2-3-21-11)16-6-7(4-9(8)16)15-22(18)19;7-5-2-1-3-6(8)4-5/h2-3,7,15H,4-6H2,1H3,(H,18,19);1-4H
InChIKeyLCEXPUBYLXBCIZ-UHFFFAOYSA-N
MW472.95 g/mol
LogP2.61
Rot. Bonds4

About 1-chloro-3-fluorobenzene;2-[4-methoxycarbonyl-6-(sulfinoamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole

1-chloro-3-fluorobenzene;2-[4-methoxycarbonyl-6-(sulfinoamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole (PubChem CID 144966093) has the molecular formula C18H18ClFN4O4S2 and a molecular weight of 472.95 g/mol. Its IUPAC name is 1-chloro-3-fluorobenzene;2-[4-methoxycarbonyl-6-(sulfinoamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name1-chloro-3-fluorobenzene;2-[4-methoxycarbonyl-6-(sulfinoamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole
PubChem CID144966093
Molecular FormulaC18H18ClFN4O4S2
Molecular Weight472.95 g/mol
Exact Mass472.04
IUPAC Name1-chloro-3-fluorobenzene;2-[4-methoxycarbonyl-6-(sulfinoamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole
SMILESCOC(=O)C1=C2CC(NS(=O)O)CN2C(c2nccs2)=NC1.Fc1cccc(Cl)c1
InChIInChI=1S/C12H14N4O4S2.C6H4ClF/c1-20-12(17)8-5-14-10(11-13-2-3-21-11)16-6-7(4-9(8)16)15-22(18)19;7-5-2-1-3-6(8)4-5/h2-3,7,15H,4-6H2,1H3,(H,18,19);1-4H
InChIKeyLCEXPUBYLXBCIZ-UHFFFAOYSA-N
XLogP2.61
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(benzenesulfinamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 144966010
methyl 6-(aminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756198
methyl 6-(methylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756684
methyl 6-acetamido-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757179
methyl 6-(propan-2-ylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757126
methyl (6S)-6-(2-hydroxyethylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757275
1-chloro-3-fluorobenzene;4-(1-methoxycyclopropyl)-N-methylsulfanyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
CID 144966217
1-chloro-3-fluorobenzene;N-cyclopropylsulfanyl-4-(1-methoxycyclopropyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
CID 144966014
methyl 6-(pyridin-3-ylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 135159694
methyl (6S)-6-acetamido-3-(2-chloro-4-fluorophenyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 135159648
methyl 6-[hydroxysulfonothioyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 135159743
methyl 6-[ethyl-(methoxyamino)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 144965869

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluorobenzene;2-[4-methoxycarbonyl-6-(sulfinoamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole?
The IUPAC name of 1-chloro-3-fluorobenzene;2-[4-methoxycarbonyl-6-(sulfinoamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole (CID 144966093) is 1-chloro-3-fluorobenzene;2-[4-methoxycarbonyl-6-(sulfinoamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole.
What is the SMILES notation for 1-chloro-3-fluorobenzene;2-[4-methoxycarbonyl-6-(sulfinoamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole?
The canonical SMILES for 1-chloro-3-fluorobenzene;2-[4-methoxycarbonyl-6-(sulfinoamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole is COC(=O)C1=C2CC(NS(=O)O)CN2C(c2nccs2)=NC1.Fc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-fluorobenzene;2-[4-methoxycarbonyl-6-(sulfinoamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole?
The InChIKey is LCEXPUBYLXBCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S2.C6H4ClF/c1-20-12(17)8-5-14-10(11-13-2-3-21-11)16-6-7(4-9(8)16)15-22(18)19;7-5-2-1-3-6(8)4-5/h2-3,7,15H,4-6H2,1H3,(H,18,19);1-4H.
What are the key properties of 1-chloro-3-fluorobenzene;2-[4-methoxycarbonyl-6-(sulfinoamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole?
1-chloro-3-fluorobenzene;2-[4-methoxycarbonyl-6-(sulfinoamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole has a molecular weight of 472.95 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluorobenzene;2-[4-methoxycarbonyl-6-(sulfinoamino)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-1,3-thiazole is sourced from PubChem (CID 144966093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).