carbamoyl 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate

C21H29N3O5S3 — CID 57147343

IUPACcarbamoyl 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
SMILESCCCCN(CCCC)c1ccc(C=C2SC(=S)N(CCS(=O)(=O)OC(N)=O)C2=O)cc1
InChIInChI=1S/C21H29N3O5S3/c1-3-5-11-23(12-6-4-2)17-9-7-16(8-10-17)15-18-19(25)24(21(30)31-18)13-14-32(27,28)29-20(22)26/h7-10,15H,3-6,11-14H2,1-2H3,(H2,22,26)
InChIKeyCHSQOQRXLSQXPO-UHFFFAOYSA-N
MW499.68 g/mol
LogP3.72
Rot. Bonds12

About carbamoyl 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate

carbamoyl 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate (PubChem CID 57147343) has the molecular formula C21H29N3O5S3 and a molecular weight of 499.68 g/mol. Its IUPAC name is carbamoyl 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate.

Molecular Properties

Compound Namecarbamoyl 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
PubChem CID57147343
Molecular FormulaC21H29N3O5S3
Molecular Weight499.68 g/mol
Exact Mass499.13
IUPAC Namecarbamoyl 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
SMILESCCCCN(CCCC)c1ccc(C=C2SC(=S)N(CCS(=O)(=O)OC(N)=O)C2=O)cc1
InChIInChI=1S/C21H29N3O5S3/c1-3-5-11-23(12-6-4-2)17-9-7-16(8-10-17)15-18-19(25)24(21(30)31-18)13-14-32(27,28)29-20(22)26/h7-10,15H,3-6,11-14H2,1-2H3,(H2,22,26)
InChIKeyCHSQOQRXLSQXPO-UHFFFAOYSA-N
XLogP3.72
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)sulfonylacetamide
CID 54017856
5-[[4-(dimethylamino)phenyl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5067884
2-[5-[[4-[butyl(methyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 54415497
(5E)-5-[(4-chlorophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2129794
2-[(5E)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 75366357
5-[(4-butoxyphenyl)methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907620
2-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;N-methylmethanamine
CID 6447809
(5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6306584
(5Z)-3-butyl-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145508
butyl 3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 3118328
5-[(3,4-dimethoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4526091
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409381

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate?
The IUPAC name of carbamoyl 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate (CID 57147343) is carbamoyl 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate.
What is the SMILES notation for carbamoyl 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate?
The canonical SMILES for carbamoyl 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate is CCCCN(CCCC)c1ccc(C=C2SC(=S)N(CCS(=O)(=O)OC(N)=O)C2=O)cc1.
What is the InChIKey of carbamoyl 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate?
The InChIKey is CHSQOQRXLSQXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S3/c1-3-5-11-23(12-6-4-2)17-9-7-16(8-10-17)15-18-19(25)24(21(30)31-18)13-14-32(27,28)29-20(22)26/h7-10,15H,3-6,11-14H2,1-2H3,(H2,22,26).
What are the key properties of carbamoyl 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate?
carbamoyl 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate has a molecular weight of 499.68 g/mol, XLogP of 3.72, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate is sourced from PubChem (CID 57147343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).