4-[[3-[bis(2-chloroethyl)aminomethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-N-hydroxybenzeneamine oxide

C15H17Cl2N3O3S2 — CID 163144340

IUPAC4-[[3-[bis(2-chloroethyl)aminomethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-N-hydroxybenzeneamine oxide
SMILESO=C1C(=Cc2ccc([NH+]([O-])O)cc2)SC(=S)N1CN(CCCl)CCCl
InChIInChI=1S/C15H17Cl2N3O3S2/c16-5-7-18(8-6-17)10-19-14(21)13(25-15(19)24)9-11-1-3-12(4-2-11)20(22)23/h1-4,9,20,22H,5-8,10H2
InChIKeyKYQKBGRSCCALMH-UHFFFAOYSA-N
MW422.36 g/mol
LogP2.03
Rot. Bonds8

About 4-[[3-[bis(2-chloroethyl)aminomethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-N-hydroxybenzeneamine oxide

4-[[3-[bis(2-chloroethyl)aminomethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-N-hydroxybenzeneamine oxide (PubChem CID 163144340) has the molecular formula C15H17Cl2N3O3S2 and a molecular weight of 422.36 g/mol. Its IUPAC name is 4-[[3-[bis(2-chloroethyl)aminomethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[[3-[bis(2-chloroethyl)aminomethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-N-hydroxybenzeneamine oxide
PubChem CID163144340
Molecular FormulaC15H17Cl2N3O3S2
Molecular Weight422.36 g/mol
Exact Mass421.01
IUPAC Name4-[[3-[bis(2-chloroethyl)aminomethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-N-hydroxybenzeneamine oxide
SMILESO=C1C(=Cc2ccc([NH+]([O-])O)cc2)SC(=S)N1CN(CCCl)CCCl
InChIInChI=1S/C15H17Cl2N3O3S2/c16-5-7-18(8-6-17)10-19-14(21)13(25-15(19)24)9-11-1-3-12(4-2-11)20(22)23/h1-4,9,20,22H,5-8,10H2
InChIKeyKYQKBGRSCCALMH-UHFFFAOYSA-N
XLogP2.03
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-benzylidene-3-(diethylaminomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 171132197
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
4-[[3-[2-(dimethylamino)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763211
(5Z)-3-(2-hydroxyethyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409386
(5Z)-5-[(4-chlorophenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2181127
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
(5Z)-5-benzylidene-3-(hydroxymethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2244682
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2787572
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409381
3-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201121
2-[(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2252199
3-benzyl-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1375827

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[bis(2-chloroethyl)aminomethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[[3-[bis(2-chloroethyl)aminomethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-N-hydroxybenzeneamine oxide (CID 163144340) is 4-[[3-[bis(2-chloroethyl)aminomethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[[3-[bis(2-chloroethyl)aminomethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[[3-[bis(2-chloroethyl)aminomethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-N-hydroxybenzeneamine oxide is O=C1C(=Cc2ccc([NH+]([O-])O)cc2)SC(=S)N1CN(CCCl)CCCl.
What is the InChIKey of 4-[[3-[bis(2-chloroethyl)aminomethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-N-hydroxybenzeneamine oxide?
The InChIKey is KYQKBGRSCCALMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3O3S2/c16-5-7-18(8-6-17)10-19-14(21)13(25-15(19)24)9-11-1-3-12(4-2-11)20(22)23/h1-4,9,20,22H,5-8,10H2.
What are the key properties of 4-[[3-[bis(2-chloroethyl)aminomethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-N-hydroxybenzeneamine oxide?
4-[[3-[bis(2-chloroethyl)aminomethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-N-hydroxybenzeneamine oxide has a molecular weight of 422.36 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[bis(2-chloroethyl)aminomethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163144340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).