1-[2-chloro-4-[(E)-1-[2,2-dimethyl-7-(methylideneamino)-4-oxo-3H-1,3-benzoxazin-6-yl]prop-1-enoxy]phenyl]-3-cyclopropylthiourea

C24H25ClN4O3S — CID 138569447

IUPAC1-[2-chloro-4-[(E)-1-[2,2-dimethyl-7-(methylideneamino)-4-oxo-3H-1,3-benzoxazin-6-yl]prop-1-enoxy]phenyl]-3-cyclopropylthiourea
SMILESC=Nc1cc2c(cc1/C(=C\C)Oc1ccc(NC(=S)NC3CC3)c(Cl)c1)C(=O)NC(C)(C)O2
InChIInChI=1S/C24H25ClN4O3S/c1-5-20(15-11-16-21(12-19(15)26-4)32-24(2,3)29-22(16)30)31-14-8-9-18(17(25)10-14)28-23(33)27-13-6-7-13/h5,8-13H,4,6-7H2,1-3H3,(H,29,30)(H2,27,28,33)/b20-5+
InChIKeyRKLXZJQMVNZUFF-DENHBWNVSA-N
MW485.01 g/mol
LogP5.42
Rot. Bonds6

About 1-[2-chloro-4-[(E)-1-[2,2-dimethyl-7-(methylideneamino)-4-oxo-3H-1,3-benzoxazin-6-yl]prop-1-enoxy]phenyl]-3-cyclopropylthiourea

1-[2-chloro-4-[(E)-1-[2,2-dimethyl-7-(methylideneamino)-4-oxo-3H-1,3-benzoxazin-6-yl]prop-1-enoxy]phenyl]-3-cyclopropylthiourea (PubChem CID 138569447) has the molecular formula C24H25ClN4O3S and a molecular weight of 485.01 g/mol. Its IUPAC name is 1-[2-chloro-4-[(E)-1-[2,2-dimethyl-7-(methylideneamino)-4-oxo-3H-1,3-benzoxazin-6-yl]prop-1-enoxy]phenyl]-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-[2-chloro-4-[(E)-1-[2,2-dimethyl-7-(methylideneamino)-4-oxo-3H-1,3-benzoxazin-6-yl]prop-1-enoxy]phenyl]-3-cyclopropylthiourea
PubChem CID138569447
Molecular FormulaC24H25ClN4O3S
Molecular Weight485.01 g/mol
Exact Mass484.13
IUPAC Name1-[2-chloro-4-[(E)-1-[2,2-dimethyl-7-(methylideneamino)-4-oxo-3H-1,3-benzoxazin-6-yl]prop-1-enoxy]phenyl]-3-cyclopropylthiourea
SMILESC=Nc1cc2c(cc1/C(=C\C)Oc1ccc(NC(=S)NC3CC3)c(Cl)c1)C(=O)NC(C)(C)O2
InChIInChI=1S/C24H25ClN4O3S/c1-5-20(15-11-16-21(12-19(15)26-4)32-24(2,3)29-22(16)30)31-14-8-9-18(17(25)10-14)28-23(33)27-13-6-7-13/h5,8-13H,4,6-7H2,1-3H3,(H,29,30)(H2,27,28,33)/b20-5+
InChIKeyRKLXZJQMVNZUFF-DENHBWNVSA-N
XLogP5.42
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.01
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[(E)-1-[2,2-dimethyl-7-(methylideneamino)-4-oxo-3H-1,3-benzoxazin-6-yl]prop-1-enoxy]phenyl]-3-cyclopropylthiourea?
The IUPAC name of 1-[2-chloro-4-[(E)-1-[2,2-dimethyl-7-(methylideneamino)-4-oxo-3H-1,3-benzoxazin-6-yl]prop-1-enoxy]phenyl]-3-cyclopropylthiourea (CID 138569447) is 1-[2-chloro-4-[(E)-1-[2,2-dimethyl-7-(methylideneamino)-4-oxo-3H-1,3-benzoxazin-6-yl]prop-1-enoxy]phenyl]-3-cyclopropylthiourea.
What is the SMILES notation for 1-[2-chloro-4-[(E)-1-[2,2-dimethyl-7-(methylideneamino)-4-oxo-3H-1,3-benzoxazin-6-yl]prop-1-enoxy]phenyl]-3-cyclopropylthiourea?
The canonical SMILES for 1-[2-chloro-4-[(E)-1-[2,2-dimethyl-7-(methylideneamino)-4-oxo-3H-1,3-benzoxazin-6-yl]prop-1-enoxy]phenyl]-3-cyclopropylthiourea is C=Nc1cc2c(cc1/C(=C\C)Oc1ccc(NC(=S)NC3CC3)c(Cl)c1)C(=O)NC(C)(C)O2.
What is the InChIKey of 1-[2-chloro-4-[(E)-1-[2,2-dimethyl-7-(methylideneamino)-4-oxo-3H-1,3-benzoxazin-6-yl]prop-1-enoxy]phenyl]-3-cyclopropylthiourea?
The InChIKey is RKLXZJQMVNZUFF-DENHBWNVSA-N. The full InChI is InChI=1S/C24H25ClN4O3S/c1-5-20(15-11-16-21(12-19(15)26-4)32-24(2,3)29-22(16)30)31-14-8-9-18(17(25)10-14)28-23(33)27-13-6-7-13/h5,8-13H,4,6-7H2,1-3H3,(H,29,30)(H2,27,28,33)/b20-5+.
What are the key properties of 1-[2-chloro-4-[(E)-1-[2,2-dimethyl-7-(methylideneamino)-4-oxo-3H-1,3-benzoxazin-6-yl]prop-1-enoxy]phenyl]-3-cyclopropylthiourea?
1-[2-chloro-4-[(E)-1-[2,2-dimethyl-7-(methylideneamino)-4-oxo-3H-1,3-benzoxazin-6-yl]prop-1-enoxy]phenyl]-3-cyclopropylthiourea has a molecular weight of 485.01 g/mol, XLogP of 5.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[(E)-1-[2,2-dimethyl-7-(methylideneamino)-4-oxo-3H-1,3-benzoxazin-6-yl]prop-1-enoxy]phenyl]-3-cyclopropylthiourea is sourced from PubChem (CID 138569447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).