N-butan-2-yl-3-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide

C17H21N3O4S — CID 60608939

IUPACN-butan-2-yl-3-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide
SMILESCCC(C)NC(=O)C1CSCN1C(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O4S/c1-3-12(2)18-17(22)15-10-25-11-19(15)16(21)9-8-13-6-4-5-7-14(13)20(23)24/h4-9,12,15H,3,10-11H2,1-2H3,(H,18,22)/b9-8+
InChIKeyKUUPMBOYGSEOEZ-CMDGGOBGSA-N
MW363.44 g/mol
LogP2.42
Rot. Bonds6

About N-butan-2-yl-3-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide

N-butan-2-yl-3-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 60608939) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-butan-2-yl-3-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide
PubChem CID60608939
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC NameN-butan-2-yl-3-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide
SMILESCCC(C)NC(=O)C1CSCN1C(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O4S/c1-3-12(2)18-17(22)15-10-25-11-19(15)16(21)9-8-13-6-4-5-7-14(13)20(23)24/h4-9,12,15H,3,10-11H2,1-2H3,(H,18,22)/b9-8+
InChIKeyKUUPMBOYGSEOEZ-CMDGGOBGSA-N
XLogP2.42
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide
CID 60609283
(E)-3-(2-nitrophenyl)-1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]prop-2-en-1-one
CID 60609230
N-butan-2-yl-3-[(2E,4E)-hexa-2,4-dienoyl]-1,3-thiazolidine-4-carboxamide
CID 60609338
N-butan-2-yl-3-(3-methylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42745328
N-butan-2-yl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 60609336
N-(1-phenylethyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxamide
CID 86809261
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533583
(4R)-N-[(2S)-butan-2-yl]-3-(4-tert-butylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 93041089
(4S)-3-(5-bromofuran-2-carbonyl)-N-[(2S)-butan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 97315914
(E)-1-(4-ethylpiperazin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 889251
N-butan-2-yl-3-[3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]-1,3-thiazolidine-4-carboxamide
CID 76878794
N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3095163

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-butan-2-yl-3-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide (CID 60608939) is N-butan-2-yl-3-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-butan-2-yl-3-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-butan-2-yl-3-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide is CCC(C)NC(=O)C1CSCN1C(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-butan-2-yl-3-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is KUUPMBOYGSEOEZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-3-12(2)18-17(22)15-10-25-11-19(15)16(21)9-8-13-6-4-5-7-14(13)20(23)24/h4-9,12,15H,3,10-11H2,1-2H3,(H,18,22)/b9-8+.
What are the key properties of N-butan-2-yl-3-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide?
N-butan-2-yl-3-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 363.44 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 60608939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).