N-(3-bromophenyl)-2-[(3Z)-3-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)-2-oxo-3a,7a-dihydroindol-1-yl]acetamide

C23H21BrN4O4S — CID 87923271

IUPACN-(3-bromophenyl)-2-[(3Z)-3-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)-2-oxo-3a,7a-dihydroindol-1-yl]acetamide
SMILESO=C(CN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)C2C=CC=CC21)Nc1cccc(Br)c1
InChIInChI=1S/C23H21BrN4O4S/c24-14-4-3-5-15(12-14)25-18(29)13-28-17-7-2-1-6-16(17)19(22(28)31)20-21(30)26-23(33-20)27-8-10-32-11-9-27/h1-7,12,16-17H,8-11,13H2,(H,25,29)/b20-19-
InChIKeyXPSNWNOSTMWZQN-VXPUYCOJSA-N
MW529.42 g/mol
LogP2.56
Rot. Bonds3

About N-(3-bromophenyl)-2-[(3Z)-3-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)-2-oxo-3a,7a-dihydroindol-1-yl]acetamide

N-(3-bromophenyl)-2-[(3Z)-3-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)-2-oxo-3a,7a-dihydroindol-1-yl]acetamide (PubChem CID 87923271) has the molecular formula C23H21BrN4O4S and a molecular weight of 529.42 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[(3Z)-3-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)-2-oxo-3a,7a-dihydroindol-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[(3Z)-3-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)-2-oxo-3a,7a-dihydroindol-1-yl]acetamide
PubChem CID87923271
Molecular FormulaC23H21BrN4O4S
Molecular Weight529.42 g/mol
Exact Mass528.05
IUPAC NameN-(3-bromophenyl)-2-[(3Z)-3-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)-2-oxo-3a,7a-dihydroindol-1-yl]acetamide
SMILESO=C(CN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)C2C=CC=CC21)Nc1cccc(Br)c1
InChIInChI=1S/C23H21BrN4O4S/c24-14-4-3-5-15(12-14)25-18(29)13-28-17-7-2-1-6-16(17)19(22(28)31)20-21(30)26-23(33-20)27-8-10-32-11-9-27/h1-7,12,16-17H,8-11,13H2,(H,25,29)/b20-19-
InChIKeyXPSNWNOSTMWZQN-VXPUYCOJSA-N
XLogP2.56
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[(3Z)-3-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)-2-oxo-3a,7a-dihydroindol-1-yl]acetamide?
The IUPAC name of N-(3-bromophenyl)-2-[(3Z)-3-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)-2-oxo-3a,7a-dihydroindol-1-yl]acetamide (CID 87923271) is N-(3-bromophenyl)-2-[(3Z)-3-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)-2-oxo-3a,7a-dihydroindol-1-yl]acetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[(3Z)-3-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)-2-oxo-3a,7a-dihydroindol-1-yl]acetamide?
The canonical SMILES for N-(3-bromophenyl)-2-[(3Z)-3-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)-2-oxo-3a,7a-dihydroindol-1-yl]acetamide is O=C(CN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)C2C=CC=CC21)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-2-[(3Z)-3-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)-2-oxo-3a,7a-dihydroindol-1-yl]acetamide?
The InChIKey is XPSNWNOSTMWZQN-VXPUYCOJSA-N. The full InChI is InChI=1S/C23H21BrN4O4S/c24-14-4-3-5-15(12-14)25-18(29)13-28-17-7-2-1-6-16(17)19(22(28)31)20-21(30)26-23(33-20)27-8-10-32-11-9-27/h1-7,12,16-17H,8-11,13H2,(H,25,29)/b20-19-.
What are the key properties of N-(3-bromophenyl)-2-[(3Z)-3-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)-2-oxo-3a,7a-dihydroindol-1-yl]acetamide?
N-(3-bromophenyl)-2-[(3Z)-3-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)-2-oxo-3a,7a-dihydroindol-1-yl]acetamide has a molecular weight of 529.42 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[(3Z)-3-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)-2-oxo-3a,7a-dihydroindol-1-yl]acetamide is sourced from PubChem (CID 87923271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).