[4-[(Z)-N-[[2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate

C26H21ClN4O4S — CID 6078138

IUPAC[4-[(Z)-N-[[2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C(C)=N\NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H21ClN4O4S/c1-16(18-7-13-21(14-8-18)35-17(2)32)29-30-24(33)15-36-26-28-23-6-4-3-5-22(23)25(34)31(26)20-11-9-19(27)10-12-20/h3-14H,15H2,1-2H3,(H,30,33)/b29-16-
InChIKeyQYDHAPULRBYCJU-MWLSYYOVSA-N
MW521.00 g/mol
LogP4.60
Rot. Bonds7

About [4-[(Z)-N-[[2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate

[4-[(Z)-N-[[2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate (PubChem CID 6078138) has the molecular formula C26H21ClN4O4S and a molecular weight of 521.00 g/mol. Its IUPAC name is [4-[(Z)-N-[[2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-N-[[2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
PubChem CID6078138
Molecular FormulaC26H21ClN4O4S
Molecular Weight521.00 g/mol
Exact Mass520.10
IUPAC Name[4-[(Z)-N-[[2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C(C)=N\NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H21ClN4O4S/c1-16(18-7-13-21(14-8-18)35-17(2)32)29-30-24(33)15-36-26-28-23-6-4-3-5-22(23)25(34)31(26)20-11-9-19(27)10-12-20/h3-14H,15H2,1-2H3,(H,30,33)/b29-16-
InChIKeyQYDHAPULRBYCJU-MWLSYYOVSA-N
XLogP4.60
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.00
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(Z)-N-[[2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate with MolForge

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Related Compounds

N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6133773
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 135628104
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-phenylethylideneamino)acetamide
CID 4508333
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-phenylphenyl)ethylideneamino]acetamide
CID 4508452
4-chloro-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide
CID 162675069
N-[1-(2-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1400610
N-[1-(2-chlorophenyl)ethylideneamino]-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5175474
[4-[N-[[2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
CID 3133032
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136736774
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135625924
N-[(E)-benzylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6878774
[4-[C-methyl-N-[[2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]carbonimidoyl]phenyl] acetate
CID 3791353

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-N-[[2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate?
The IUPAC name of [4-[(Z)-N-[[2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate (CID 6078138) is [4-[(Z)-N-[[2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate.
What is the SMILES notation for [4-[(Z)-N-[[2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate?
The canonical SMILES for [4-[(Z)-N-[[2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate is CC(=O)Oc1ccc(/C(C)=N\NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[(Z)-N-[[2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate?
The InChIKey is QYDHAPULRBYCJU-MWLSYYOVSA-N. The full InChI is InChI=1S/C26H21ClN4O4S/c1-16(18-7-13-21(14-8-18)35-17(2)32)29-30-24(33)15-36-26-28-23-6-4-3-5-22(23)25(34)31(26)20-11-9-19(27)10-12-20/h3-14H,15H2,1-2H3,(H,30,33)/b29-16-.
What are the key properties of [4-[(Z)-N-[[2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate?
[4-[(Z)-N-[[2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate has a molecular weight of 521.00 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-N-[[2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate is sourced from PubChem (CID 6078138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).