(3E)-1-ethyl-3-[(4Z)-5-oxo-4-[[(2Z)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-5H-1,5-benzothiazepin-3-yl]methylidene]pyrazolidin-3-ylidene]quinoline-2,4-dione

C30H22N4O4S — CID 16742731

IUPAC(3E)-1-ethyl-3-[(4Z)-5-oxo-4-[[(2Z)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-5H-1,5-benzothiazepin-3-yl]methylidene]pyrazolidin-3-ylidene]quinoline-2,4-dione
SMILESCCN1C(=O)/C(=c2/[nH][nH]c(=O)/c2=C\C2=CNc3ccccc3S/C2=C2/C=CC=CC2=O)C(=O)c2ccccc21
InChIInChI=1S/C30H22N4O4S/c1-2-34-22-12-6-3-9-18(22)27(36)25(30(34)38)26-20(29(37)33-32-26)15-17-16-31-21-11-5-8-14-24(21)39-28(17)19-10-4-7-13-23(19)35/h3-16,31-32H,2H2,1H3,(H,33,37)/b20-15-,26-25+,28-19-
InChIKeyNEPQWBPVZBRSNF-AMVYBJQDSA-N
MW534.60 g/mol
LogP2.93
Rot. Bonds2

About (3E)-1-ethyl-3-[(4Z)-5-oxo-4-[[(2Z)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-5H-1,5-benzothiazepin-3-yl]methylidene]pyrazolidin-3-ylidene]quinoline-2,4-dione

(3E)-1-ethyl-3-[(4Z)-5-oxo-4-[[(2Z)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-5H-1,5-benzothiazepin-3-yl]methylidene]pyrazolidin-3-ylidene]quinoline-2,4-dione (PubChem CID 16742731) has the molecular formula C30H22N4O4S and a molecular weight of 534.60 g/mol. Its IUPAC name is (3E)-1-ethyl-3-[(4Z)-5-oxo-4-[[(2Z)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-5H-1,5-benzothiazepin-3-yl]methylidene]pyrazolidin-3-ylidene]quinoline-2,4-dione.

Molecular Properties

Compound Name(3E)-1-ethyl-3-[(4Z)-5-oxo-4-[[(2Z)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-5H-1,5-benzothiazepin-3-yl]methylidene]pyrazolidin-3-ylidene]quinoline-2,4-dione
PubChem CID16742731
Molecular FormulaC30H22N4O4S
Molecular Weight534.60 g/mol
Exact Mass534.14
IUPAC Name(3E)-1-ethyl-3-[(4Z)-5-oxo-4-[[(2Z)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-5H-1,5-benzothiazepin-3-yl]methylidene]pyrazolidin-3-ylidene]quinoline-2,4-dione
SMILESCCN1C(=O)/C(=c2/[nH][nH]c(=O)/c2=C\C2=CNc3ccccc3S/C2=C2/C=CC=CC2=O)C(=O)c2ccccc21
InChIInChI=1S/C30H22N4O4S/c1-2-34-22-12-6-3-9-18(22)27(36)25(30(34)38)26-20(29(37)33-32-26)15-17-16-31-21-11-5-8-14-24(21)39-28(17)19-10-4-7-13-23(19)35/h3-16,31-32H,2H2,1H3,(H,33,37)/b20-15-,26-25+,28-19-
InChIKeyNEPQWBPVZBRSNF-AMVYBJQDSA-N
XLogP2.93
TPSA115.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3E)-1-ethyl-3-[(4Z)-5-oxo-4-[[(2Z)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-5H-1,5-benzothiazepin-3-yl]methylidene]pyrazolidin-3-ylidene]quinoline-2,4-dione with MolForge

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Related Compounds

3-(4-benzylidene-5-oxopyrazolidin-3-ylidene)-1-ethylquinoline-2,4-dione
CID 1270494
(3E)-1-ethyl-3-[(4Z)-4-[[8-(2-hydroxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazepin-7-yl]methylidene]-5-oxopyrazolidin-3-ylidene]quinoline-2,4-dione
CID 135665941
5-[(Z)-[(3E)-3-(1-ethyl-2,4-dioxoquinolin-3-ylidene)-5-oxopyrazolidin-4-ylidene]methyl]-6-(2-hydroxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 16744731
(3E)-3-[(4Z)-4-(anthracen-9-ylmethylidene)-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione
CID 6034676
(3Z)-3-[(4Z)-4-[(2-hydroxyphenyl)methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione
CID 10904514
(3E)-3-[(4Z)-4-[(2-hydroxynaphthalen-1-yl)methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione
CID 5499844
3-[4-[(2-hydroxynaphthalen-1-yl)methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione
CID 6755906
(3Z)-3-[(4Z)-4-[(2-methoxyphenyl)methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione
CID 11100841
(3E)-3-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione
CID 5499056
3-(4-fluoren-9-ylidene-5-oxopyrazolidin-3-ylidene)-1-methylquinoline-2,4-dione
CID 2754398
5-(1-ethyl-2-oxoindol-3-ylidene)-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3595720
acetic acid;2-[(5Z)-5-(1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 45047426

Frequently Asked Questions

What is the IUPAC name of (3E)-1-ethyl-3-[(4Z)-5-oxo-4-[[(2Z)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-5H-1,5-benzothiazepin-3-yl]methylidene]pyrazolidin-3-ylidene]quinoline-2,4-dione?
The IUPAC name of (3E)-1-ethyl-3-[(4Z)-5-oxo-4-[[(2Z)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-5H-1,5-benzothiazepin-3-yl]methylidene]pyrazolidin-3-ylidene]quinoline-2,4-dione (CID 16742731) is (3E)-1-ethyl-3-[(4Z)-5-oxo-4-[[(2Z)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-5H-1,5-benzothiazepin-3-yl]methylidene]pyrazolidin-3-ylidene]quinoline-2,4-dione.
What is the SMILES notation for (3E)-1-ethyl-3-[(4Z)-5-oxo-4-[[(2Z)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-5H-1,5-benzothiazepin-3-yl]methylidene]pyrazolidin-3-ylidene]quinoline-2,4-dione?
The canonical SMILES for (3E)-1-ethyl-3-[(4Z)-5-oxo-4-[[(2Z)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-5H-1,5-benzothiazepin-3-yl]methylidene]pyrazolidin-3-ylidene]quinoline-2,4-dione is CCN1C(=O)/C(=c2/[nH][nH]c(=O)/c2=C\C2=CNc3ccccc3S/C2=C2/C=CC=CC2=O)C(=O)c2ccccc21.
What is the InChIKey of (3E)-1-ethyl-3-[(4Z)-5-oxo-4-[[(2Z)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-5H-1,5-benzothiazepin-3-yl]methylidene]pyrazolidin-3-ylidene]quinoline-2,4-dione?
The InChIKey is NEPQWBPVZBRSNF-AMVYBJQDSA-N. The full InChI is InChI=1S/C30H22N4O4S/c1-2-34-22-12-6-3-9-18(22)27(36)25(30(34)38)26-20(29(37)33-32-26)15-17-16-31-21-11-5-8-14-24(21)39-28(17)19-10-4-7-13-23(19)35/h3-16,31-32H,2H2,1H3,(H,33,37)/b20-15-,26-25+,28-19-.
What are the key properties of (3E)-1-ethyl-3-[(4Z)-5-oxo-4-[[(2Z)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-5H-1,5-benzothiazepin-3-yl]methylidene]pyrazolidin-3-ylidene]quinoline-2,4-dione?
(3E)-1-ethyl-3-[(4Z)-5-oxo-4-[[(2Z)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-5H-1,5-benzothiazepin-3-yl]methylidene]pyrazolidin-3-ylidene]quinoline-2,4-dione has a molecular weight of 534.60 g/mol, XLogP of 2.93, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-ethyl-3-[(4Z)-5-oxo-4-[[(2Z)-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-5H-1,5-benzothiazepin-3-yl]methylidene]pyrazolidin-3-ylidene]quinoline-2,4-dione is sourced from PubChem (CID 16742731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).