(2S)-4-[2-(3,4-dichlorophenyl)ethyl]-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one

C21H16Cl2N2O3S2 — CID 87822516

IUPAC(2S)-4-[2-(3,4-dichlorophenyl)ethyl]-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2ccc(C=C3SC(=S)NC3=O)cc2N(CCc2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C21H16Cl2N2O3S2/c1-11-20(27)25(7-6-12-2-4-14(22)15(23)8-12)16-9-13(3-5-17(16)28-11)10-18-19(26)24-21(29)30-18/h2-5,8-11H,6-7H2,1H3,(H,24,26,29)/t11-/m0/s1
InChIKeyACKRXTMFBJKTLO-NSHDSACASA-N
MW479.41 g/mol
LogP4.84
Rot. Bonds4

About (2S)-4-[2-(3,4-dichlorophenyl)ethyl]-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one

(2S)-4-[2-(3,4-dichlorophenyl)ethyl]-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one (PubChem CID 87822516) has the molecular formula C21H16Cl2N2O3S2 and a molecular weight of 479.41 g/mol. Its IUPAC name is (2S)-4-[2-(3,4-dichlorophenyl)ethyl]-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-4-[2-(3,4-dichlorophenyl)ethyl]-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
PubChem CID87822516
Molecular FormulaC21H16Cl2N2O3S2
Molecular Weight479.41 g/mol
Exact Mass478.00
IUPAC Name(2S)-4-[2-(3,4-dichlorophenyl)ethyl]-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2ccc(C=C3SC(=S)NC3=O)cc2N(CCc2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C21H16Cl2N2O3S2/c1-11-20(27)25(7-6-12-2-4-14(22)15(23)8-12)16-9-13(3-5-17(16)28-11)10-18-19(26)24-21(29)30-18/h2-5,8-11H,6-7H2,1H3,(H,24,26,29)/t11-/m0/s1
InChIKeyACKRXTMFBJKTLO-NSHDSACASA-N
XLogP4.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(3,4-dichlorophenyl)ethyl]-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-4-[2-(3,4-dichlorophenyl)ethyl]-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one (CID 87822516) is (2S)-4-[2-(3,4-dichlorophenyl)ethyl]-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-4-[2-(3,4-dichlorophenyl)ethyl]-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-4-[2-(3,4-dichlorophenyl)ethyl]-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one is C[C@@H]1Oc2ccc(C=C3SC(=S)NC3=O)cc2N(CCc2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of (2S)-4-[2-(3,4-dichlorophenyl)ethyl]-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one?
The InChIKey is ACKRXTMFBJKTLO-NSHDSACASA-N. The full InChI is InChI=1S/C21H16Cl2N2O3S2/c1-11-20(27)25(7-6-12-2-4-14(22)15(23)8-12)16-9-13(3-5-17(16)28-11)10-18-19(26)24-21(29)30-18/h2-5,8-11H,6-7H2,1H3,(H,24,26,29)/t11-/m0/s1.
What are the key properties of (2S)-4-[2-(3,4-dichlorophenyl)ethyl]-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one?
(2S)-4-[2-(3,4-dichlorophenyl)ethyl]-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one has a molecular weight of 479.41 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(3,4-dichlorophenyl)ethyl]-2-methyl-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 87822516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).