(2Z,4S)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one

C24H18BrN3OS2 — CID 126343584

IUPAC(2Z,4S)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C(=O)[C@@H]1c1nccs1
InChIInChI=1S/C24H18BrN3OS2/c1-14-18(12-20-22(29)21(23(26)31-20)24-27-10-11-30-24)17-4-2-3-5-19(17)28(14)13-15-6-8-16(25)9-7-15/h2-12,21,26H,13H2,1H3/b20-12-,26-23-/t21-/m0/s1
InChIKeyUYRKGQACTLMUKQ-MRSJHDGXSA-N
MW508.47 g/mol
LogP6.63
Rot. Bonds4

About (2Z,4S)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one

(2Z,4S)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one (PubChem CID 126343584) has the molecular formula C24H18BrN3OS2 and a molecular weight of 508.47 g/mol. Its IUPAC name is (2Z,4S)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one.

Molecular Properties

Compound Name(2Z,4S)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
PubChem CID126343584
Molecular FormulaC24H18BrN3OS2
Molecular Weight508.47 g/mol
Exact Mass507.01
IUPAC Name(2Z,4S)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C(=O)[C@@H]1c1nccs1
InChIInChI=1S/C24H18BrN3OS2/c1-14-18(12-20-22(29)21(23(26)31-20)24-27-10-11-30-24)17-4-2-3-5-19(17)28(14)13-15-6-8-16(25)9-7-15/h2-12,21,26H,13H2,1H3/b20-12-,26-23-/t21-/m0/s1
InChIKeyUYRKGQACTLMUKQ-MRSJHDGXSA-N
XLogP6.63
TPSA58.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.47
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 126343872
(2Z,4R)-2-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 126343193
(2Z,4R)-5-imino-2-[(2-methyl-1H-indol-3-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124577474
5-imino-2-[(2-propoxynaphthalen-1-yl)methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 4016083
(5E)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126110996
(2Z,4R)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 126342489
(2Z,4S)-2-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 126341650
2-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 4235148
2-[(2,4-dichlorophenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 3598129
(2Z,4R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124577765
2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]phenoxy]acetamide
CID 124578485
5-imino-2-[[4-(2-methylpropoxy)phenyl]methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 5032041

Frequently Asked Questions

What is the IUPAC name of (2Z,4S)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
The IUPAC name of (2Z,4S)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one (CID 126343584) is (2Z,4S)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one.
What is the SMILES notation for (2Z,4S)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
The canonical SMILES for (2Z,4S)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one is [H]/N=C1\S/C(=C\c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C(=O)[C@@H]1c1nccs1.
What is the InChIKey of (2Z,4S)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
The InChIKey is UYRKGQACTLMUKQ-MRSJHDGXSA-N. The full InChI is InChI=1S/C24H18BrN3OS2/c1-14-18(12-20-22(29)21(23(26)31-20)24-27-10-11-30-24)17-4-2-3-5-19(17)28(14)13-15-6-8-16(25)9-7-15/h2-12,21,26H,13H2,1H3/b20-12-,26-23-/t21-/m0/s1.
What are the key properties of (2Z,4S)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one?
(2Z,4S)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one has a molecular weight of 508.47 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4S)-2-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-imino-4-(1,3-thiazol-2-yl)thiolan-3-one is sourced from PubChem (CID 126343584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).