methyl N-[5-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate

C21H16N4O4S — CID 121065447

IUPACmethyl N-[5-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc(-c2ccccc2)c(NC(=O)C(=O)c2c[nH]c3ccccc23)s1
InChIInChI=1S/C21H16N4O4S/c1-29-21(28)25-20-23-16(12-7-3-2-4-8-12)19(30-20)24-18(27)17(26)14-11-22-15-10-6-5-9-13(14)15/h2-11,22H,1H3,(H,24,27)(H,23,25,28)
InChIKeyPDEMKADVPAPDCY-UHFFFAOYSA-N
MW420.45 g/mol
LogP4.29
Rot. Bonds5

About methyl N-[5-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate

methyl N-[5-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate (PubChem CID 121065447) has the molecular formula C21H16N4O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is methyl N-[5-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
PubChem CID121065447
Molecular FormulaC21H16N4O4S
Molecular Weight420.45 g/mol
Exact Mass420.09
IUPAC Namemethyl N-[5-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc(-c2ccccc2)c(NC(=O)C(=O)c2c[nH]c3ccccc23)s1
InChIInChI=1S/C21H16N4O4S/c1-29-21(28)25-20-23-16(12-7-3-2-4-8-12)19(30-20)24-18(27)17(26)14-11-22-15-10-6-5-9-13(14)15/h2-11,22H,1H3,(H,24,27)(H,23,25,28)
InChIKeyPDEMKADVPAPDCY-UHFFFAOYSA-N
XLogP4.29
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[5-[(2-bromobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065385
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CID 121065435
methyl N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamate
CID 1220478
methyl N-(4,5-diphenyl-1,3-thiazol-2-yl)carbamate
CID 1244319
methyl N-[5-[(5-chloro-2-methoxybenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065395
methyl N-[5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065459
2-(1H-indol-3-yl)-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide
CID 22515426
methyl N-[5-[(2-naphthalen-2-yloxyacetyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065421
methyl N-[5-(3-cyclohexylpropanoylamino)-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065351
1H-indol-3-yl-(6-phenyl-2-pyridinyl)methanone
CID 139561362
methyl N-[5-[[(Z)-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065466
2-(1H-indol-3-yl)-N-(6-methoxy-3-pyridinyl)-2-oxoacetamide
CID 44596787

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate?
The IUPAC name of methyl N-[5-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate (CID 121065447) is methyl N-[5-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[5-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[5-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate is COC(=O)Nc1nc(-c2ccccc2)c(NC(=O)C(=O)c2c[nH]c3ccccc23)s1.
What is the InChIKey of methyl N-[5-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate?
The InChIKey is PDEMKADVPAPDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4S/c1-29-21(28)25-20-23-16(12-7-3-2-4-8-12)19(30-20)24-18(27)17(26)14-11-22-15-10-6-5-9-13(14)15/h2-11,22H,1H3,(H,24,27)(H,23,25,28).
What are the key properties of methyl N-[5-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate?
methyl N-[5-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate has a molecular weight of 420.45 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-phenyl-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 121065447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).