2-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;N-methylmethanamine

C18H23Cl2N3O3S2 — CID 6447809

IUPAC2-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;N-methylmethanamine
SMILESCNC.O=C(O)CN1C(=O)/C(=C\c2ccc(N(CCCl)CCCl)cc2)SC1=S
InChIInChI=1S/C16H16Cl2N2O3S2.C2H7N/c17-5-7-19(8-6-18)12-3-1-11(2-4-12)9-13-15(23)20(10-14(21)22)16(24)25-13;1-3-2/h1-4,9H,5-8,10H2,(H,21,22);3H,1-2H3/b13-9+;
InChIKeyUQOZMSYLQGERML-KJEVSKRMSA-N
MW464.44 g/mol
LogP3.09
Rot. Bonds8

About 2-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;N-methylmethanamine

2-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;N-methylmethanamine (PubChem CID 6447809) has the molecular formula C18H23Cl2N3O3S2 and a molecular weight of 464.44 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;N-methylmethanamine.

Molecular Properties

Compound Name2-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;N-methylmethanamine
PubChem CID6447809
Molecular FormulaC18H23Cl2N3O3S2
Molecular Weight464.44 g/mol
Exact Mass463.06
IUPAC Name2-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;N-methylmethanamine
SMILESCNC.O=C(O)CN1C(=O)/C(=C\c2ccc(N(CCCl)CCCl)cc2)SC1=S
InChIInChI=1S/C16H16Cl2N2O3S2.C2H7N/c17-5-7-19(8-6-18)12-3-1-11(2-4-12)9-13-15(23)20(10-14(21)22)16(24)25-13;1-3-2/h1-4,9H,5-8,10H2,(H,21,22);3H,1-2H3/b13-9+;
InChIKeyUQOZMSYLQGERML-KJEVSKRMSA-N
XLogP3.09
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid;2-(2-hydroxyethylamino)ethanol
CID 6447805
2-[5-[[4-[butyl(methyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 54415497
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2787572
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
2-[(5Z)-4-oxo-5-[(4-propylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18754239
3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1416320
2-[4-oxo-5-[[4-(N-[[4-(N-phenylanilino)phenyl]methylideneamino]anilino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 90022837
2-[(5Z)-5-[[4-[1-cyclopropylpropyl(methyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139939343
2-[5-[[4-(dibutylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)sulfonylacetamide
CID 54017856
2-[[2-[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 6385963
(2S)-2-[[2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 2320591

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;N-methylmethanamine?
The IUPAC name of 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) is 2-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;N-methylmethanamine.
What is the SMILES notation for 2-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;N-methylmethanamine?
The canonical SMILES for 2-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;N-methylmethanamine is CNC.O=C(O)CN1C(=O)/C(=C\c2ccc(N(CCCl)CCCl)cc2)SC1=S.
What is the InChIKey of 2-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;N-methylmethanamine?
The InChIKey is UQOZMSYLQGERML-KJEVSKRMSA-N. The full InChI is InChI=1S/C16H16Cl2N2O3S2.C2H7N/c17-5-7-19(8-6-18)12-3-1-11(2-4-12)9-13-15(23)20(10-14(21)22)16(24)25-13;1-3-2/h1-4,9H,5-8,10H2,(H,21,22);3H,1-2H3/b13-9+;.
What are the key properties of 2-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;N-methylmethanamine?
2-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;N-methylmethanamine has a molecular weight of 464.44 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid;N-methylmethanamine is sourced from PubChem (CID 6447809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).