N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide

C15H13ClN4O4S2 — CID 112799229

IUPACN-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
SMILESCn1cc(S(=O)(=O)Nc2nc(-c3ccccc3Cl)cs2)c(=O)n(C)c1=O
InChIInChI=1S/C15H13ClN4O4S2/c1-19-7-12(13(21)20(2)15(19)22)26(23,24)18-14-17-11(8-25-14)9-5-3-4-6-10(9)16/h3-8H,1-2H3,(H,17,18)
InChIKeyKJBUKTTXHHJOFR-UHFFFAOYSA-N
MW412.88 g/mol
LogP1.66
Rot. Bonds4

About N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide

N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide (PubChem CID 112799229) has the molecular formula C15H13ClN4O4S2 and a molecular weight of 412.88 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
PubChem CID112799229
Molecular FormulaC15H13ClN4O4S2
Molecular Weight412.88 g/mol
Exact Mass412.01
IUPAC NameN-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
SMILESCn1cc(S(=O)(=O)Nc2nc(-c3ccccc3Cl)cs2)c(=O)n(C)c1=O
InChIInChI=1S/C15H13ClN4O4S2/c1-19-7-12(13(21)20(2)15(19)22)26(23,24)18-14-17-11(8-25-14)9-5-3-4-6-10(9)16/h3-8H,1-2H3,(H,17,18)
InChIKeyKJBUKTTXHHJOFR-UHFFFAOYSA-N
XLogP1.66
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide?
The IUPAC name of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide (CID 112799229) is N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide.
What is the SMILES notation for N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide?
The canonical SMILES for N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide is Cn1cc(S(=O)(=O)Nc2nc(-c3ccccc3Cl)cs2)c(=O)n(C)c1=O.
What is the InChIKey of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide?
The InChIKey is KJBUKTTXHHJOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O4S2/c1-19-7-12(13(21)20(2)15(19)22)26(23,24)18-14-17-11(8-25-14)9-5-3-4-6-10(9)16/h3-8H,1-2H3,(H,17,18).
What are the key properties of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide?
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide has a molecular weight of 412.88 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide is sourced from PubChem (CID 112799229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).