3-[4-chloro-3-[ethyl(methoxy)amino]sulfanyl-2-hydroxyanilino]-4-[[(3R,4Z,6Z)-4-(methylideneamino)octa-4,6-dien-3-yl]amino]cyclobut-3-ene-1,2-dione

C22H27ClN4O4S — CID 143936781

IUPAC3-[4-chloro-3-[ethyl(methoxy)amino]sulfanyl-2-hydroxyanilino]-4-[[(3R,4Z,6Z)-4-(methylideneamino)octa-4,6-dien-3-yl]amino]cyclobut-3-ene-1,2-dione
SMILESC=N/C(=C\C=C/C)[C@@H](CC)Nc1c(Nc2ccc(Cl)c(SN(CC)OC)c2O)c(=O)c1=O
InChIInChI=1S/C22H27ClN4O4S/c1-6-9-10-15(24-4)14(7-2)25-17-18(21(30)20(17)29)26-16-12-11-13(23)22(19(16)28)32-27(8-3)31-5/h6,9-12,14,25-26,28H,4,7-8H2,1-3,5H3/b9-6-,15-10-/t14-/m1/s1
InChIKeyCGUIPEWKLZGSEK-APFWWUDPSA-N
MW479.00 g/mol
LogP4.63
Rot. Bonds12

About 3-[4-chloro-3-[ethyl(methoxy)amino]sulfanyl-2-hydroxyanilino]-4-[[(3R,4Z,6Z)-4-(methylideneamino)octa-4,6-dien-3-yl]amino]cyclobut-3-ene-1,2-dione

3-[4-chloro-3-[ethyl(methoxy)amino]sulfanyl-2-hydroxyanilino]-4-[[(3R,4Z,6Z)-4-(methylideneamino)octa-4,6-dien-3-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 143936781) has the molecular formula C22H27ClN4O4S and a molecular weight of 479.00 g/mol. Its IUPAC name is 3-[4-chloro-3-[ethyl(methoxy)amino]sulfanyl-2-hydroxyanilino]-4-[[(3R,4Z,6Z)-4-(methylideneamino)octa-4,6-dien-3-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-chloro-3-[ethyl(methoxy)amino]sulfanyl-2-hydroxyanilino]-4-[[(3R,4Z,6Z)-4-(methylideneamino)octa-4,6-dien-3-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID143936781
Molecular FormulaC22H27ClN4O4S
Molecular Weight479.00 g/mol
Exact Mass478.14
IUPAC Name3-[4-chloro-3-[ethyl(methoxy)amino]sulfanyl-2-hydroxyanilino]-4-[[(3R,4Z,6Z)-4-(methylideneamino)octa-4,6-dien-3-yl]amino]cyclobut-3-ene-1,2-dione
SMILESC=N/C(=C\C=C/C)[C@@H](CC)Nc1c(Nc2ccc(Cl)c(SN(CC)OC)c2O)c(=O)c1=O
InChIInChI=1S/C22H27ClN4O4S/c1-6-9-10-15(24-4)14(7-2)25-17-18(21(30)20(17)29)26-16-12-11-13(23)22(19(16)28)32-27(8-3)31-5/h6,9-12,14,25-26,28H,4,7-8H2,1-3,5H3/b9-6-,15-10-/t14-/m1/s1
InChIKeyCGUIPEWKLZGSEK-APFWWUDPSA-N
XLogP4.63
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[ethyl(methoxy)amino]sulfanyl-2-hydroxyanilino]-4-[[(3R,4Z,6Z)-4-(methylideneamino)octa-4,6-dien-3-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-chloro-3-[ethyl(methoxy)amino]sulfanyl-2-hydroxyanilino]-4-[[(3R,4Z,6Z)-4-(methylideneamino)octa-4,6-dien-3-yl]amino]cyclobut-3-ene-1,2-dione (CID 143936781) is 3-[4-chloro-3-[ethyl(methoxy)amino]sulfanyl-2-hydroxyanilino]-4-[[(3R,4Z,6Z)-4-(methylideneamino)octa-4,6-dien-3-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-chloro-3-[ethyl(methoxy)amino]sulfanyl-2-hydroxyanilino]-4-[[(3R,4Z,6Z)-4-(methylideneamino)octa-4,6-dien-3-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-chloro-3-[ethyl(methoxy)amino]sulfanyl-2-hydroxyanilino]-4-[[(3R,4Z,6Z)-4-(methylideneamino)octa-4,6-dien-3-yl]amino]cyclobut-3-ene-1,2-dione is C=N/C(=C\C=C/C)[C@@H](CC)Nc1c(Nc2ccc(Cl)c(SN(CC)OC)c2O)c(=O)c1=O.
What is the InChIKey of 3-[4-chloro-3-[ethyl(methoxy)amino]sulfanyl-2-hydroxyanilino]-4-[[(3R,4Z,6Z)-4-(methylideneamino)octa-4,6-dien-3-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is CGUIPEWKLZGSEK-APFWWUDPSA-N. The full InChI is InChI=1S/C22H27ClN4O4S/c1-6-9-10-15(24-4)14(7-2)25-17-18(21(30)20(17)29)26-16-12-11-13(23)22(19(16)28)32-27(8-3)31-5/h6,9-12,14,25-26,28H,4,7-8H2,1-3,5H3/b9-6-,15-10-/t14-/m1/s1.
What are the key properties of 3-[4-chloro-3-[ethyl(methoxy)amino]sulfanyl-2-hydroxyanilino]-4-[[(3R,4Z,6Z)-4-(methylideneamino)octa-4,6-dien-3-yl]amino]cyclobut-3-ene-1,2-dione?
3-[4-chloro-3-[ethyl(methoxy)amino]sulfanyl-2-hydroxyanilino]-4-[[(3R,4Z,6Z)-4-(methylideneamino)octa-4,6-dien-3-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 479.00 g/mol, XLogP of 4.63, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[ethyl(methoxy)amino]sulfanyl-2-hydroxyanilino]-4-[[(3R,4Z,6Z)-4-(methylideneamino)octa-4,6-dien-3-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 143936781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).