N-[4-(3,4-dichlorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-N-prop-2-enylacetamide

C20H21Cl2N5O3S — CID 129289592

IUPACN-[4-(3,4-dichlorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CNc1cn(C)c(=O)n(C)c1=O)C1NC(c2ccc(Cl)c(Cl)c2)=CS1
InChIInChI=1S/C20H21Cl2N5O3S/c1-4-7-27(17(28)9-23-15-10-25(2)20(30)26(3)18(15)29)19-24-16(11-31-19)12-5-6-13(21)14(22)8-12/h4-6,8,10-11,19,23-24H,1,7,9H2,2-3H3
InChIKeyRWXIIVNXVCUBLM-UHFFFAOYSA-N
MW482.39 g/mol
LogP2.44
Rot. Bonds7

About N-[4-(3,4-dichlorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-N-prop-2-enylacetamide

N-[4-(3,4-dichlorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-N-prop-2-enylacetamide (PubChem CID 129289592) has the molecular formula C20H21Cl2N5O3S and a molecular weight of 482.39 g/mol. Its IUPAC name is N-[4-(3,4-dichlorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-[4-(3,4-dichlorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-N-prop-2-enylacetamide
PubChem CID129289592
Molecular FormulaC20H21Cl2N5O3S
Molecular Weight482.39 g/mol
Exact Mass481.07
IUPAC NameN-[4-(3,4-dichlorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CNc1cn(C)c(=O)n(C)c1=O)C1NC(c2ccc(Cl)c(Cl)c2)=CS1
InChIInChI=1S/C20H21Cl2N5O3S/c1-4-7-27(17(28)9-23-15-10-25(2)20(30)26(3)18(15)29)19-24-16(11-31-19)12-5-6-13(21)14(22)8-12/h4-6,8,10-11,19,23-24H,1,7,9H2,2-3H3
InChIKeyRWXIIVNXVCUBLM-UHFFFAOYSA-N
XLogP2.44
TPSA88.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dichlorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-N-prop-2-enylacetamide?
The IUPAC name of N-[4-(3,4-dichlorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-N-prop-2-enylacetamide (CID 129289592) is N-[4-(3,4-dichlorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-N-prop-2-enylacetamide.
What is the SMILES notation for N-[4-(3,4-dichlorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-N-prop-2-enylacetamide?
The canonical SMILES for N-[4-(3,4-dichlorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-N-prop-2-enylacetamide is C=CCN(C(=O)CNc1cn(C)c(=O)n(C)c1=O)C1NC(c2ccc(Cl)c(Cl)c2)=CS1.
What is the InChIKey of N-[4-(3,4-dichlorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-N-prop-2-enylacetamide?
The InChIKey is RWXIIVNXVCUBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5O3S/c1-4-7-27(17(28)9-23-15-10-25(2)20(30)26(3)18(15)29)19-24-16(11-31-19)12-5-6-13(21)14(22)8-12/h4-6,8,10-11,19,23-24H,1,7,9H2,2-3H3.
What are the key properties of N-[4-(3,4-dichlorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-N-prop-2-enylacetamide?
N-[4-(3,4-dichlorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-N-prop-2-enylacetamide has a molecular weight of 482.39 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dichlorophenyl)-2,3-dihydro-1,3-thiazol-2-yl]-2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)amino]-N-prop-2-enylacetamide is sourced from PubChem (CID 129289592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).