methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]propanoate

C24H21N5O4S — CID 11271469

IUPACmethyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]propanoate
SMILESC=C(NC(=O)c1csc(-c2cccnc2)n1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C24H21N5O4S/c1-14(27-22(31)20-13-34-23(29-20)15-6-5-9-25-11-15)21(30)28-19(24(32)33-2)10-16-12-26-18-8-4-3-7-17(16)18/h3-9,11-13,19,26H,1,10H2,2H3,(H,27,31)(H,28,30)/t19-/m0/s1
InChIKeyZUOJZTSDBGWJQJ-IBGZPJMESA-N
MW475.53 g/mol
LogP2.83
Rot. Bonds8

About methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]propanoate

methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]propanoate (PubChem CID 11271469) has the molecular formula C24H21N5O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]propanoate
PubChem CID11271469
Molecular FormulaC24H21N5O4S
Molecular Weight475.53 g/mol
Exact Mass475.13
IUPAC Namemethyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]propanoate
SMILESC=C(NC(=O)c1csc(-c2cccnc2)n1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC
InChIInChI=1S/C24H21N5O4S/c1-14(27-22(31)20-13-34-23(29-20)15-6-5-9-25-11-15)21(30)28-19(24(32)33-2)10-16-12-26-18-8-4-3-7-17(16)18/h3-9,11-13,19,26H,1,10H2,2H3,(H,27,31)(H,28,30)/t19-/m0/s1
InChIKeyZUOJZTSDBGWJQJ-IBGZPJMESA-N
XLogP2.83
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]propanoate (CID 11271469) is methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]propanoate is C=C(NC(=O)c1csc(-c2cccnc2)n1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]propanoate?
The InChIKey is ZUOJZTSDBGWJQJ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H21N5O4S/c1-14(27-22(31)20-13-34-23(29-20)15-6-5-9-25-11-15)21(30)28-19(24(32)33-2)10-16-12-26-18-8-4-3-7-17(16)18/h3-9,11-13,19,26H,1,10H2,2H3,(H,27,31)(H,28,30)/t19-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]propanoate?
methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]propanoate has a molecular weight of 475.53 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-indol-3-yl)-2-[2-[(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]propanoate is sourced from PubChem (CID 11271469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).