(2Z,4S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one

C22H18BrN3O2S2 — CID 126340074

IUPAC(2Z,4S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2ccc(OCc3ccccc3)c(Br)c2)C(=O)[C@@H]1c1nnc(CC)s1
InChIInChI=1S/C22H18BrN3O2S2/c1-2-18-25-26-22(30-18)19-20(27)17(29-21(19)24)11-14-8-9-16(15(23)10-14)28-12-13-6-4-3-5-7-13/h3-11,19,24H,2,12H2,1H3/b17-11-,24-21-/t19-/m0/s1
InChIKeyGBAPNMWNWOLWLG-QCKSXCMHSA-N
MW500.44 g/mol
LogP5.86
Rot. Bonds6

About (2Z,4S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one

(2Z,4S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one (PubChem CID 126340074) has the molecular formula C22H18BrN3O2S2 and a molecular weight of 500.44 g/mol. Its IUPAC name is (2Z,4S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one.

Molecular Properties

Compound Name(2Z,4S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
PubChem CID126340074
Molecular FormulaC22H18BrN3O2S2
Molecular Weight500.44 g/mol
Exact Mass499.00
IUPAC Name(2Z,4S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2ccc(OCc3ccccc3)c(Br)c2)C(=O)[C@@H]1c1nnc(CC)s1
InChIInChI=1S/C22H18BrN3O2S2/c1-2-18-25-26-22(30-18)19-20(27)17(29-21(19)24)11-14-8-9-16(15(23)10-14)28-12-13-6-4-3-5-7-13/h3-11,19,24H,2,12H2,1H3/b17-11-,24-21-/t19-/m0/s1
InChIKeyGBAPNMWNWOLWLG-QCKSXCMHSA-N
XLogP5.86
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.44
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z,4R)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 126343188
2-[(3,4-dimethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 4529058
(2Z,4R)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 126341830
(2Z,4S)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 126343823
(2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(3-hydroxyphenyl)methylidene]-5-iminothiolan-3-one
CID 124549420
2-[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid
CID 124553520
2-[[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126343832
5-imino-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 4266000
2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetamide
CID 124576450
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one
CID 126340727
(2Z,4S)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 126341650
(2Z,4S)-2-[(2-chlorophenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 124576943

Frequently Asked Questions

What is the IUPAC name of (2Z,4S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?
The IUPAC name of (2Z,4S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one (CID 126340074) is (2Z,4S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one.
What is the SMILES notation for (2Z,4S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?
The canonical SMILES for (2Z,4S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one is [H]/N=C1\S/C(=C\c2ccc(OCc3ccccc3)c(Br)c2)C(=O)[C@@H]1c1nnc(CC)s1.
What is the InChIKey of (2Z,4S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?
The InChIKey is GBAPNMWNWOLWLG-QCKSXCMHSA-N. The full InChI is InChI=1S/C22H18BrN3O2S2/c1-2-18-25-26-22(30-18)19-20(27)17(29-21(19)24)11-14-8-9-16(15(23)10-14)28-12-13-6-4-3-5-7-13/h3-11,19,24H,2,12H2,1H3/b17-11-,24-21-/t19-/m0/s1.
What are the key properties of (2Z,4S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?
(2Z,4S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one has a molecular weight of 500.44 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one is sourced from PubChem (CID 126340074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).